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PUBCHEM-ZINC06293459

 MMsINC code: MMs03661001
Type: Ionized
Formula: C12H12N3O2S-
SMILES:   S=C(NCC=C)N\N=C\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H13N3O2S/c1-2-7-13-12(18)15-14-8-9-3-5-10(6-4-9)11(16)17/h2-6,8H,1,7H2,(H,16,17)(H2,13,15,18)/p-1/b14-8+

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Potential Energy
Epot(MMFF94)=29.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -3.37262  SlogP: 0.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159714  Sterimol/B1: 2.46709  Sterimol/B2: 2.51852  Sterimol/B3: 3.34668
  Sterimol/B4: 7.99834  Sterimol/L: 14.6809 
 
 Surface and Volume Properties
  Accessible surface: 508.927  Positive charged surface: 251.305  Negative charged surface: 257.622  Volume: 245.375
  Hydrophobic surface: 240.067  Hydrophilic surface: 268.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs03661000
PUBCHEM-ZINC06293459