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CHEMDIV-ZINC02397387

 MMsINC code: MMs00875049
Type: Neutral
Formula: C21H17ClN2O2S
SMILES:   Clc1ccc(SCCNC(=O)CN2c3c4c(cccc4ccc3)C2=O)cc1
InChI:   InChI=1/C21H17ClN2O2S/c22-15-7-9-16(10-8-15)27-12-11-23-19(25)13-24-18-6-2-4-14-3-1-5-17(20(14)18)21(24)26/h1-10H,11-13H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.898 g/mol  logS: -7.20386  SlogP: 4.3619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394453  Sterimol/B1: 3.28542  Sterimol/B2: 3.48554  Sterimol/B3: 4.39305
  Sterimol/B4: 6.59312  Sterimol/L: 21.4536 
 
 Surface and Volume Properties
  Accessible surface: 665.017  Positive charged surface: 328.855  Negative charged surface: 325.342  Volume: 360.5
  Hydrophobic surface: 540.965  Hydrophilic surface: 124.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.