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MDPI-ZINC03848436

 MMsINC code: MMs02181805
Type: Neutral
Formula: C14H8Cl2N2S
SMILES:   Clc1ccccc1-c1sc(nn1)-c1ccccc1Cl
InChI:   InChI=1/C14H8Cl2N2S/c15-11-7-3-1-5-9(11)13-17-18-14(19-13)10-6-2-4-8-12(10)16/h1-8H

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Potential Energy
Epot(MMFF94)=90.8164 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: 3.80008e-07  Sterimol/B1: 2.17593  Sterimol/B2: 2.19407  Sterimol/B3: 3.18643
  Sterimol/B4: 6.25193  Sterimol/L: 15.9844 
 
 Surface and Volume Properties
  Accessible surface: 487.466  Positive charged surface: 196.318  Negative charged surface: 291.149  Volume: 257.25
  Hydrophobic surface: 445.495  Hydrophilic surface: 41.971
 
 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.