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ASINEX-ZINC02138898

 MMsINC code: MMs00264192
Type: Neutral
Formula: C12H13ClN4OS
SMILES:   Clc1ccc(OCCSc2nc(N)cc(n2)N)cc1
InChI:   InChI=1/C12H13ClN4OS/c13-8-1-3-9(4-2-8)18-5-6-19-12-16-10(14)7-11(15)17-12/h1-4,7H,5-6H2,(H4,14,15,16,17)

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Potential Energy
Epot(MMFF94)=9.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.782 g/mol  logS: -4.55417  SlogP: 2.4655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00492269  Sterimol/B1: 2.3743  Sterimol/B2: 2.37594  Sterimol/B3: 3.14501
  Sterimol/B4: 5.36906  Sterimol/L: 18.4248 
 
 Surface and Volume Properties
  Accessible surface: 531.691  Positive charged surface: 302.166  Negative charged surface: 229.525  Volume: 260.875
  Hydrophobic surface: 309.701  Hydrophilic surface: 221.99
 
 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.