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PUBCHEM-ZINC05799439

 MMsINC code: MMs03391109
Type: Neutral
Formula: C13H14ClN5OS
SMILES:   Clc1nc(nc(n1)Nc1ccc(O)cc1)N1CCSCC1
InChI:   InChI=1/C13H14ClN5OS/c14-11-16-12(15-9-1-3-10(20)4-2-9)18-13(17-11)19-5-7-21-8-6-19/h1-4,20H,5-8H2,(H,15,16,17,18)

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Potential Energy
Epot(MMFF94)=37.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.808 g/mol  logS: -5.31621  SlogP: 2.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272873  Sterimol/B1: 2.72366  Sterimol/B2: 3.1531  Sterimol/B3: 3.35612
  Sterimol/B4: 7.04665  Sterimol/L: 16.8529 
 
 Surface and Volume Properties
  Accessible surface: 539.793  Positive charged surface: 329.994  Negative charged surface: 209.799  Volume: 279.25
  Hydrophobic surface: 368.649  Hydrophilic surface: 171.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.