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ASINEX-ZINC04385106

 MMsINC code: MMs00329814
Type: Neutral
Formula: C14H11Cl2N3O2S
SMILES:   Clc1ccc(Cl)cc1N1CC(CC1=O)C(=O)Nc1sccn1
InChI:   InChI=1/C14H11Cl2N3O2S/c15-9-1-2-10(16)11(6-9)19-7-8(5-12(19)20)13(21)18-14-17-3-4-22-14/h1-4,6,8H,5,7H2,(H,17,18,21)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=63.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.233 g/mol  logS: -4.2046  SlogP: 3.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525599  Sterimol/B1: 3.30791  Sterimol/B2: 3.98169  Sterimol/B3: 4.28832
  Sterimol/B4: 6.46865  Sterimol/L: 15.8433 
 
 Surface and Volume Properties
  Accessible surface: 541.648  Positive charged surface: 252.279  Negative charged surface: 289.369  Volume: 289.125
  Hydrophobic surface: 447.811  Hydrophilic surface: 93.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.