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CHEMBRIDGE-ZINC01121308

 MMsINC code: MMs00664624
Type: Neutral
Formula: C24H23N3O3S
SMILES:   S=C(Nc1cc(ccc1)C(=O)NCc1ccccc1)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C24H23N3O3S/c1-2-30-23(29)18-11-13-20(14-12-18)26-24(31)27-21-10-6-9-19(15-21)22(28)25-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H,25,28)(H2,26,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.532 g/mol  logS: -7.09166  SlogP: 4.8686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238211  Sterimol/B1: 2.82602  Sterimol/B2: 3.0369  Sterimol/B3: 4.33334
  Sterimol/B4: 7.88881  Sterimol/L: 24.1401 
 
 Surface and Volume Properties
  Accessible surface: 761.442  Positive charged surface: 449.349  Negative charged surface: 312.093  Volume: 410.75
  Hydrophobic surface: 572.295  Hydrophilic surface: 189.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.