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PUBCHEM-ZINC00758083

 MMsINC code: MMs02737836
Type: Neutral
Formula: C10H9ClN2OS
SMILES:   Clc1cc(ccc1)CC1SC(=NC1=O)N
InChI:   InChI=1/C10H9ClN2OS/c11-7-3-1-2-6(4-7)5-8-9(14)13-10(12)15-8/h1-4,8H,5H2,(H2,12,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=16.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.714 g/mol  logS: -4.11152  SlogP: 1.83917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613481  Sterimol/B1: 2.54501  Sterimol/B2: 2.88732  Sterimol/B3: 3.51668
  Sterimol/B4: 6.1955  Sterimol/L: 13.2387 
 
 Surface and Volume Properties
  Accessible surface: 421.261  Positive charged surface: 196.29  Negative charged surface: 224.97  Volume: 203.5
  Hydrophobic surface: 245.315  Hydrophilic surface: 175.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.