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CHEMDIV-ZINC02921237

 MMsINC code: MMs00891336
Type: Neutral
Formula: C27H29N3O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)c
c1
InChI:   InChI=1/C27H29N3O5S/c1-35-22-15-13-21(14-16-22)28-27(32)24-11-4-5-12-25(24)29-26(31)20-9-8-10-23(19-20)36(33,34)30-17-6-2-3-7-18-30/h4-5,8-16,19H,2-3,6-7,17-18H2,1H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.611 g/mol  logS: -6.24472  SlogP: 4.7645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222994  Sterimol/B1: 2.36987  Sterimol/B2: 3.41187  Sterimol/B3: 3.99659
  Sterimol/B4: 11.9818  Sterimol/L: 21.207 
 
 Surface and Volume Properties
  Accessible surface: 802.786  Positive charged surface: 504.133  Negative charged surface: 298.653  Volume: 468.125
  Hydrophobic surface: 688.677  Hydrophilic surface: 114.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.