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ENAMINE-ZINC02652554

 MMsINC code: MMs01276393
Type: Neutral
Formula: C13H14N6S2
SMILES:   s1cc(nc1Nc1ccc(cc1)C)CSc1nc([nH]n1)N
InChI:   InChI=1/C13H14N6S2/c1-8-2-4-9(5-3-8)15-12-16-10(6-20-12)7-21-13-17-11(14)18-19-13/h2-6H,7H2,1H3,(H,15,16)(H3,14,17,18,19)

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Potential Energy
Epot(MMFF94)=56.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.429 g/mol  logS: -5.41557  SlogP: 3.45412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279789  Sterimol/B1: 2.89871  Sterimol/B2: 3.04988  Sterimol/B3: 3.89714
  Sterimol/B4: 4.93204  Sterimol/L: 19.981 
 
 Surface and Volume Properties
  Accessible surface: 563.88  Positive charged surface: 335.147  Negative charged surface: 228.733  Volume: 281
  Hydrophobic surface: 312.381  Hydrophilic surface: 251.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.