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ANALYTICONDISCOVERY-ZINC05396295

 MMsINC code: MMs00035747
Type: Neutral
Formula: C27H25N3O6S
SMILES:   S(=O)(=O)(CC(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1
)c1ccccc1
InChI:   InChI=1/C27H25N3O6S/c1-36-20-10-7-18(8-11-20)19-9-12-23-22(15-19)27(33)30-14-13-29(16-24(30)26(32)28-23)25(31)17-37(34,35)21-5-3-2-4-6-21/h2-12,15,24H,13-14,16-17H2,1H3,(H,28,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.578 g/mol  logS: -6.40316  SlogP: 2.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279255  Sterimol/B1: 1.969  Sterimol/B2: 3.84033  Sterimol/B3: 4.43404
  Sterimol/B4: 8.50605  Sterimol/L: 24.0892 
 
 Surface and Volume Properties
  Accessible surface: 788.419  Positive charged surface: 452.359  Negative charged surface: 324.989  Volume: 458.875
  Hydrophobic surface: 610.009  Hydrophilic surface: 178.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.