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NCID-ZINC00839573

 MMsINC code: MMs02217925
Type: Neutral
Formula: C17H18ClNOS2
SMILES:   Clc1ccc(NC(=S)c2ccsc2C)cc1OCC=C(C)C
InChI:   InChI=1/C17H18ClNOS2/c1-11(2)6-8-20-16-10-13(4-5-15(16)18)19-17(21)14-7-9-22-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.922 g/mol  logS: -6.49867  SlogP: 5.84252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470636  Sterimol/B1: 2.50406  Sterimol/B2: 4.39171  Sterimol/B3: 5.55637
  Sterimol/B4: 6.24759  Sterimol/L: 17.0231 
 
 Surface and Volume Properties
  Accessible surface: 601.079  Positive charged surface: 289.395  Negative charged surface: 311.684  Volume: 323.875
  Hydrophobic surface: 528.963  Hydrophilic surface: 72.116
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.