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ASINEX-ZINC01445521

 MMsINC code: MMs00254785
Type: Neutral
Formula: C7H8N6OS2
SMILES:   s1ccnc1NC(=O)CSc1nnnn1C
InChI:   InChI=1/C7H8N6OS2/c1-13-7(10-11-12-13)16-4-5(14)9-6-8-2-3-15-6/h2-3H,4H2,1H3,(H,8,9,14)

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Potential Energy
Epot(MMFF94)=37.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.314 g/mol  logS: -2.32041  SlogP: 0.7566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00828942  Sterimol/B1: 2.23372  Sterimol/B2: 2.37436  Sterimol/B3: 2.51285
  Sterimol/B4: 5.36391  Sterimol/L: 15.3426 
 
 Surface and Volume Properties
  Accessible surface: 446.001  Positive charged surface: 246.539  Negative charged surface: 164.563  Volume: 204.625
  Hydrophobic surface: 286.207  Hydrophilic surface: 159.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.