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ENAMINE-ZINC03330789

 MMsINC code: MMs01376529
Type: Neutral
Formula: C9H11N3O2S2
SMILES:   S(=O)(=O)(N)c1cc2nc(S)n(c2cc1)CC
InChI:   InChI=1/C9H11N3O2S2/c1-2-12-8-4-3-6(16(10,13)14)5-7(8)11-9(12)15/h3-5H,2H2,1H3,(H,11,15)(H2,10,13,14)

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Potential Energy
Epot(MMFF94)=5.65666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.338 g/mol  logS: -3.87213  SlogP: 1.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631934  Sterimol/B1: 2.56935  Sterimol/B2: 2.57595  Sterimol/B3: 3.51892
  Sterimol/B4: 5.83508  Sterimol/L: 12.873 
 
 Surface and Volume Properties
  Accessible surface: 433.062  Positive charged surface: 218.977  Negative charged surface: 214.085  Volume: 213.125
  Hydrophobic surface: 192.374  Hydrophilic surface: 240.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01376530
ENAMINE-ZINC03330789