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PUBCHEM-ZINC00610782

 MMsINC code: MMs02712486
Type: Neutral
Formula: C14H14ClN3OS
SMILES:   Clc1cc(NC(=S)NCc2ncccc2)c(OC)cc1
InChI:   InChI=1/C14H14ClN3OS/c1-19-13-6-5-10(15)8-12(13)18-14(20)17-9-11-4-2-3-7-16-11/h2-8H,9H2,1H3,(H2,17,18,20)

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Potential Energy
Epot(MMFF94)=89.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.805 g/mol  logS: -4.09218  SlogP: 3.4966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330559  Sterimol/B1: 2.51683  Sterimol/B2: 3.00311  Sterimol/B3: 3.93891
  Sterimol/B4: 8.68181  Sterimol/L: 15.9247 
 
 Surface and Volume Properties
  Accessible surface: 545.585  Positive charged surface: 325.316  Negative charged surface: 220.268  Volume: 275.75
  Hydrophobic surface: 435.943  Hydrophilic surface: 109.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.