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PUBCHEM-ZINC00727450

 MMsINC code: MMs02733717
Type: Neutral
Formula: C21H17ClN2O2S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc2c(CCC2)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C21H17ClN2O2S/c22-14-7-4-6-13(12-14)19(25)24-21-18(16-10-5-11-17(16)27-21)20(26)23-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H,23,26)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.898 g/mol  logS: -6.59775  SlogP: 5.39474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572388  Sterimol/B1: 2.54674  Sterimol/B2: 3.33433  Sterimol/B3: 3.67568
  Sterimol/B4: 11.3738  Sterimol/L: 15.7898 
 
 Surface and Volume Properties
  Accessible surface: 653.213  Positive charged surface: 340.801  Negative charged surface: 312.412  Volume: 356
  Hydrophobic surface: 587.72  Hydrophilic surface: 65.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.