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PUBCHEM-ZINC06008250

 MMsINC code: MMs03486648
Type: Ionized
Formula: C17H11N4O3S-
SMILES:   S(\C(=C\c1oc(cc1)-c1ccccc1C#N)\C(=O)[O-])c1nc([nH]n1)C
InChI:   InChI=1/C17H12N4O3S/c1-10-19-17(21-20-10)25-15(16(22)23)8-12-6-7-14(24-12)13-5-3-2-4-11(13)9-18/h2-8H,1H3,(H,22,23)(H,19,20,21)/p-1/b15-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -6.69205  SlogP: 2.1279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13252  Sterimol/B1: 2.22549  Sterimol/B2: 3.356  Sterimol/B3: 5.57257
  Sterimol/B4: 8.65097  Sterimol/L: 13.7021 
 
 Surface and Volume Properties
  Accessible surface: 591.899  Positive charged surface: 292.139  Negative charged surface: 299.76  Volume: 310.875
  Hydrophobic surface: 386.228  Hydrophilic surface: 205.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03486647
PUBCHEM-ZINC06008250