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ENAMINE-ZINC03330789

 MMsINC code: MMs01376530
Type: Ionized
Formula: C9H10N3O2S2-
SMILES:   S(=O)([O-])(=[NH])c1cc2nc(S)n(c2cc1)CC
InChI:   InChI=1/C9H10N3O2S2/c1-2-12-8-4-3-6(16(10,13)14)5-7(8)11-9(12)15/h3-5H,2H2,1H3,(H2-,10,11,13,14,15)/q-1

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Potential Energy
Epot(MMFF94)=18.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.33 g/mol  logS: -3.89652  SlogP: 1.5829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614363  Sterimol/B1: 2.49182  Sterimol/B2: 2.50445  Sterimol/B3: 3.75801
  Sterimol/B4: 6.39321  Sterimol/L: 12.5633 
 
 Surface and Volume Properties
  Accessible surface: 427.564  Positive charged surface: 198.981  Negative charged surface: 228.583  Volume: 210.75
  Hydrophobic surface: 223.259  Hydrophilic surface: 204.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs01376529
ENAMINE-ZINC03330789