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CHEMDIV-ZINC00987597

 MMsINC code: MMs00860966
Type: Neutral
Formula: C22H21ClN2O2S
SMILES:   Clc1cc2c(NC(=O)C(SCC(=O)NC3CCCC3)=C2c2ccccc2)cc1
InChI:   InChI=1/C22H21ClN2O2S/c23-15-10-11-18-17(12-15)20(14-6-2-1-3-7-14)21(22(27)25-18)28-13-19(26)24-16-8-4-5-9-16/h1-3,6-7,10-12,16H,4-5,8-9,13H2,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.941 g/mol  logS: -6.91289  SlogP: 4.66079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721361  Sterimol/B1: 2.54542  Sterimol/B2: 3.74666  Sterimol/B3: 4.14918
  Sterimol/B4: 9.22834  Sterimol/L: 18.431 
 
 Surface and Volume Properties
  Accessible surface: 676.09  Positive charged surface: 390.382  Negative charged surface: 285.708  Volume: 378.375
  Hydrophobic surface: 559.546  Hydrophilic surface: 116.544
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.