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ENAMINE-ZINC03338721

 MMsINC code: MMs01381589
Type: Ionized
Formula: C12H12N3O2S-
SMILES:   S(CC(=O)[O-])c1nnc(n1-c1ccc(cc1)C)C
InChI:   InChI=1/C12H13N3O2S/c1-8-3-5-10(6-4-8)15-9(2)13-14-12(15)18-7-11(16)17/h3-6H,7H2,1-2H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -4.04689  SlogP: 0.72614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545239  Sterimol/B1: 2.68955  Sterimol/B2: 2.98722  Sterimol/B3: 3.02197
  Sterimol/B4: 7.74981  Sterimol/L: 13.6825 
 
 Surface and Volume Properties
  Accessible surface: 478.584  Positive charged surface: 232.797  Negative charged surface: 245.787  Volume: 239
  Hydrophobic surface: 314.077  Hydrophilic surface: 164.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01381588
ENAMINE-ZINC03338721