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PUBCHEM-ZINC04473071

 MMsINC code: MMs03124137
Type: Neutral
Formula: C14H19N7S2
SMILES:   S1C(N(N=C1C)/C(/n1ccnc1)=N\c1sc(nn1)C)CCCC
InChI:   InChI=1/C14H19N7S2/c1-4-5-6-12-21(19-11(3)22-12)14(20-8-7-15-9-20)16-13-18-17-10(2)23-13/h7-9,12H,4-6H2,1-3H3/b16-14+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=87.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.487 g/mol  logS: -5.03701  SlogP: 3.47732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662981  Sterimol/B1: 2.29337  Sterimol/B2: 2.95527  Sterimol/B3: 3.7239
  Sterimol/B4: 10.0042  Sterimol/L: 14.5655 
 
 Surface and Volume Properties
  Accessible surface: 609.352  Positive charged surface: 390.463  Negative charged surface: 218.889  Volume: 319.875
  Hydrophobic surface: 477.785  Hydrophilic surface: 131.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.