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IFLAB-ZINC04138488

 MMsINC code: MMs02021003
Type: Neutral
Formula: C19H15ClN4OS
SMILES:   Clc1ccc(cc1)C(=O)CSc1nnc(n1C)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H15ClN4OS/c1-24-18(15-10-21-16-5-3-2-4-14(15)16)22-23-19(24)26-11-17(25)12-6-8-13(20)9-7-12/h2-10,21H,11H2,1H3

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Potential Energy
Epot(MMFF94)=70.6281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.875 g/mol  logS: -7.30963  SlogP: 4.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189515  Sterimol/B1: 2.17533  Sterimol/B2: 2.29982  Sterimol/B3: 3.68005
  Sterimol/B4: 7.80158  Sterimol/L: 20.2807 
 
 Surface and Volume Properties
  Accessible surface: 631.677  Positive charged surface: 308.98  Negative charged surface: 317.155  Volume: 342.75
  Hydrophobic surface: 486.345  Hydrophilic surface: 145.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.