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NCID-ZINC01668262

 MMsINC code: MMs02304364
Type: Ionized
Formula: C7H9N3O2S
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C7H8N3O2S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H4-,8,9,10,11,12)/q-1/p+1

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Potential Energy
Epot(MMFF94)=14.9115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.234 g/mol  logS: -2.06437  SlogP: -1.8774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778206  Sterimol/B1: 2.44383  Sterimol/B2: 2.94001  Sterimol/B3: 3.45002
  Sterimol/B4: 4.66492  Sterimol/L: 11.6477 
 
 Surface and Volume Properties
  Accessible surface: 376.245  Positive charged surface: 197.315  Negative charged surface: 178.929  Volume: 166
  Hydrophobic surface: 148.227  Hydrophilic surface: 228.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 2
  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:


MMs02304363
NCID-ZINC01668262