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CHEMBRIDGE-ZINC01152709

 MMsINC code: MMs00673007
Type: Neutral
Formula: C16H15Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1NC(=S)N1CCN(CC1)C(=O)c1occc1
InChI:   InChI=1/C16H15Cl2N3O2S/c17-11-3-4-13(12(18)10-11)19-16(24)21-7-5-20(6-8-21)15(22)14-2-1-9-23-14/h1-4,9-10H,5-8H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.287 g/mol  logS: -5.97925  SlogP: 3.7412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879097  Sterimol/B1: 3.6222  Sterimol/B2: 3.63666  Sterimol/B3: 5.06266
  Sterimol/B4: 6.14602  Sterimol/L: 17.4808 
 
 Surface and Volume Properties
  Accessible surface: 588.226  Positive charged surface: 261.03  Negative charged surface: 327.196  Volume: 324
  Hydrophobic surface: 480.231  Hydrophilic surface: 107.995
 
 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.