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ANALYTICONDISCOVERY-ZINC04277828

 MMsINC code: MMs00035364
Type: Neutral
Formula: C27H29N3O7S2
SMILES:   s1cccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NC(Cc1ccc(OC)cc1
)C(OC)=O
InChI:   InChI=1/C27H29N3O7S2/c1-36-20-12-10-19(11-13-20)17-22(27(33)37-2)28-25(31)23-18-29(39(34,35)21-7-4-3-5-8-21)14-15-30(23)26(32)24-9-6-16-38-24/h3-13,16,22-23H,14-15,17-18H2,1-2H3,(H,28,31)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.675 g/mol  logS: -5.54892  SlogP: 2.17247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225177  Sterimol/B1: 3.86001  Sterimol/B2: 4.14938  Sterimol/B3: 6.90756
  Sterimol/B4: 9.96677  Sterimol/L: 18.7911 
 
 Surface and Volume Properties
  Accessible surface: 762.455  Positive charged surface: 471.232  Negative charged surface: 291.223  Volume: 503.625
  Hydrophobic surface: 638.95  Hydrophilic surface: 123.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.