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PUBCHEM-ZINC05562375

 MMsINC code: MMs03307690
Type: Neutral
Formula: C13H12ClN3OS
SMILES:   Clc1ccccc1\C=N\NC=1SC(CC=C)C(=O)N=1
InChI:   InChI=1/C13H12ClN3OS/c1-2-5-11-12(18)16-13(19-11)17-15-8-9-6-3-4-7-10(9)14/h2-4,6-8,11H,1,5H2,(H,16,17,18)/b15-8+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=68.2002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.778 g/mol  logS: -4.8749  SlogP: 2.8376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245436  Sterimol/B1: 2.39436  Sterimol/B2: 2.71074  Sterimol/B3: 4.12753
  Sterimol/B4: 5.61346  Sterimol/L: 16.9226 
 
 Surface and Volume Properties
  Accessible surface: 513.509  Positive charged surface: 270.973  Negative charged surface: 242.536  Volume: 261
  Hydrophobic surface: 328.555  Hydrophilic surface: 184.954
 
 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.