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MDPI-ZINC00968510

 MMsINC code: MMs02175697
Type: Neutral
Formula: C14H8Cl2N2S
SMILES:   Clc1ccc(cc1)-c1sc(nn1)-c1ccc(Cl)cc1
InChI:   InChI=1/C14H8Cl2N2S/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H

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Potential Energy
Epot(MMFF94)=60.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.204 g/mol  logS: -7.56125  SlogP: 5.1789  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.73183e-07  Sterimol/B1: 2.18026  Sterimol/B2: 2.18974  Sterimol/B3: 2.49025
  Sterimol/B4: 5.07251  Sterimol/L: 18.4002 
 
 Surface and Volume Properties
  Accessible surface: 498.777  Positive charged surface: 172.603  Negative charged surface: 326.174  Volume: 260.125
  Hydrophobic surface: 451.396  Hydrophilic surface: 47.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.