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IBS-ZINC01276628

 MMsINC code: MMs01765677
Type: Ionized
Formula: C17H15N4O2S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])c1nnc(n1CC)-c1ncccc1
InChI:   InChI=1/C17H16N4O2S/c1-2-21-15(14-5-3-4-10-18-14)19-20-17(21)24-11-12-6-8-13(9-7-12)16(22)23/h3-10H,2,11H2,1H3,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -5.22181  SlogP: 2.5486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384478  Sterimol/B1: 2.45794  Sterimol/B2: 3.44991  Sterimol/B3: 3.74248
  Sterimol/B4: 6.74192  Sterimol/L: 19.5458 
 
 Surface and Volume Properties
  Accessible surface: 586.809  Positive charged surface: 325.698  Negative charged surface: 261.111  Volume: 313.625
  Hydrophobic surface: 405.38  Hydrophilic surface: 181.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01765676
IBS-ZINC01276628