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CHEMBRIDGE-ZINC02884334

 MMsINC code: MMs00735117
Type: Neutral
Formula: C20H22ClN3O3S
SMILES:   Clc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)CCCC)cc1OC
InChI:   InChI=1/C20H22ClN3O3S/c1-3-4-9-18(25)24-20(28)22-13-10-11-16(17(12-13)27-2)23-19(26)14-7-5-6-8-15(14)21/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,26)(H2,22,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.933 g/mol  logS: -7.04469  SlogP: 4.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193614  Sterimol/B1: 2.55729  Sterimol/B2: 3.86326  Sterimol/B3: 4.47469
  Sterimol/B4: 7.78273  Sterimol/L: 23.0897 
 
 Surface and Volume Properties
  Accessible surface: 710.653  Positive charged surface: 443.845  Negative charged surface: 266.808  Volume: 382.125
  Hydrophobic surface: 543.896  Hydrophilic surface: 166.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.