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CHEMBRIDGE-ZINC00437907

 MMsINC code: MMs00615050
Type: Neutral
Formula: C18H16ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C18H16ClNOS/c1-11(2)12-7-9-13(10-8-12)20-18(21)17-16(19)14-5-3-4-6-15(14)22-17/h3-11H,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.851 g/mol  logS: -7.24687  SlogP: 5.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255095  Sterimol/B1: 2.5102  Sterimol/B2: 3.55334  Sterimol/B3: 4.27696
  Sterimol/B4: 5.17949  Sterimol/L: 18.1988 
 
 Surface and Volume Properties
  Accessible surface: 565.747  Positive charged surface: 285.622  Negative charged surface: 274.84  Volume: 306.625
  Hydrophobic surface: 494.74  Hydrophilic surface: 71.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.