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CHEMBRIDGE-ZINC00613008

 MMsINC code: MMs00633737
Type: Neutral
Formula: C15H14Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1NC(=S)NCc1cc(OC)ccc1
InChI:   InChI=1/C15H14Cl2N2OS/c1-20-12-4-2-3-10(7-12)9-18-15(21)19-14-6-5-11(16)8-13(14)17/h2-8H,9H2,1H3,(H2,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.262 g/mol  logS: -5.93169  SlogP: 4.755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344035  Sterimol/B1: 3.34547  Sterimol/B2: 3.39817  Sterimol/B3: 3.55589
  Sterimol/B4: 5.69841  Sterimol/L: 18.4896 
 
 Surface and Volume Properties
  Accessible surface: 578.223  Positive charged surface: 286.644  Negative charged surface: 291.58  Volume: 297
  Hydrophobic surface: 481.884  Hydrophilic surface: 96.339
 
 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.