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CHEMBRIDGE-ZINC00314055

 MMsINC code: MMs00607089
Type: Neutral
Formula: C15H15ClN2O2S
SMILES:   Clc1cc(NC(=S)Nc2cc(OC)cc(OC)c2)ccc1
InChI:   InChI=1/C15H15ClN2O2S/c1-19-13-7-12(8-14(9-13)20-2)18-15(21)17-11-5-3-4-10(16)6-11/h3-9H,1-2H3,(H2,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.816 g/mol  logS: -5.30374  SlogP: 4.1661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599006  Sterimol/B1: 2.88162  Sterimol/B2: 4.01861  Sterimol/B3: 4.23609
  Sterimol/B4: 6.62441  Sterimol/L: 16.0838 
 
 Surface and Volume Properties
  Accessible surface: 553.378  Positive charged surface: 333.532  Negative charged surface: 219.846  Volume: 287.375
  Hydrophobic surface: 451.927  Hydrophilic surface: 101.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.