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NCID-ZINC01572852

 MMsINC code: MMs02232464
Type: Neutral
Formula: C8H10N4S2
SMILES:   s1ccnc1NC(Nc1sccn1)C
InChI:   InChI=1/C8H10N4S2/c1-6(11-7-9-2-4-13-7)12-8-10-3-5-14-8/h2-6H,1H3,(H,9,11)(H,10,12)

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Potential Energy
Epot(MMFF94)=1.68817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.328 g/mol  logS: -1.92282  SlogP: 2.4696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116998  Sterimol/B1: 2.09551  Sterimol/B2: 2.50872  Sterimol/B3: 3.35378
  Sterimol/B4: 7.40956  Sterimol/L: 11.9615 
 
 Surface and Volume Properties
  Accessible surface: 413.764  Positive charged surface: 265.8  Negative charged surface: 147.964  Volume: 197.625
  Hydrophobic surface: 300.053  Hydrophilic surface: 113.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.