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COMGENEX-ZINC04607859

 MMsINC code: MMs01152026
Type: Neutral
Formula: C15H13Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)N(CC(=O)Nc1sccn1)C1CC1
InChI:   InChI=1/C15H13Cl2N3O2S/c16-11-4-1-9(7-12(11)17)14(22)20(10-2-3-10)8-13(21)19-15-18-5-6-23-15/h1,4-7,10H,2-3,8H2,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=164.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.26 g/mol  logS: -4.91378  SlogP: 3.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960625  Sterimol/B1: 2.96132  Sterimol/B2: 4.08616  Sterimol/B3: 5.7474
  Sterimol/B4: 7.54917  Sterimol/L: 13.6338 
 
 Surface and Volume Properties
  Accessible surface: 560.715  Positive charged surface: 267.463  Negative charged surface: 293.252  Volume: 303.5
  Hydrophobic surface: 443.729  Hydrophilic surface: 116.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.