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IBS-ZINC02368781

 MMsINC code: MMs01845390
Type: Neutral
Formula: C8H6N4O2S2
SMILES:   s1ccnc1NC(=O)C(=O)Nc1sccn1
InChI:   InChI=1/C8H6N4O2S2/c13-5(11-7-9-1-3-15-7)6(14)12-8-10-2-4-16-8/h1-4H,(H,9,11,13)(H,10,12,14)

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Potential Energy
Epot(MMFF94)=37.9838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.294 g/mol  logS: -2.52614  SlogP: 1.1768  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38825e-07  Sterimol/B1: 2.18708  Sterimol/B2: 2.1895  Sterimol/B3: 2.45675
  Sterimol/B4: 4.66365  Sterimol/L: 15.6592 
 
 Surface and Volume Properties
  Accessible surface: 433.113  Positive charged surface: 234.43  Negative charged surface: 198.683  Volume: 200
  Hydrophobic surface: 281.033  Hydrophilic surface: 152.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.