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IBS-ZINC00553626

 MMsINC code: MMs01754855
Type: Neutral
Formula: C15H11ClN4OS
SMILES:   Clc1ccccc1-c1nnc(S)n1\N=C\c1ccccc1O
InChI:   InChI=1/C15H11ClN4OS/c16-12-7-3-2-6-11(12)14-18-19-15(22)20(14)17-9-10-5-1-4-8-13(10)21/h1-9,21H,(H,19,22)/b17-9+

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Potential Energy
Epot(MMFF94)=106.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.799 g/mol  logS: -6.56225  SlogP: 3.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171838  Sterimol/B1: 2.58224  Sterimol/B2: 4.18964  Sterimol/B3: 5.17071
  Sterimol/B4: 7.43808  Sterimol/L: 13.2096 
 
 Surface and Volume Properties
  Accessible surface: 539.908  Positive charged surface: 246.713  Negative charged surface: 293.196  Volume: 289.5
  Hydrophobic surface: 405.313  Hydrophilic surface: 134.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.