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NIH-ZINC02993616

 MMsINC code: MMs02525484
Type: Neutral
Formula: C12H14N4OS
SMILES:   S(CCOc1ccccc1)c1nc(N)cc(n1)N
InChI:   InChI=1/C12H14N4OS/c13-10-8-11(14)16-12(15-10)18-7-6-17-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16)

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Potential Energy
Epot(MMFF94)=9.60152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -3.81988  SlogP: 1.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00499909  Sterimol/B1: 2.37412  Sterimol/B2: 2.37661  Sterimol/B3: 3.80113
  Sterimol/B4: 4.7093  Sterimol/L: 17.2225 
 
 Surface and Volume Properties
  Accessible surface: 513.598  Positive charged surface: 322.615  Negative charged surface: 190.983  Volume: 243.5
  Hydrophobic surface: 286.347  Hydrophilic surface: 227.251
 
 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.