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IBS-ZINC05047051

 MMsINC code: MMs01917317
Type: Neutral
Formula: C17H12N4O3S
SMILES:   S(\C(=C/c1oc(cc1)-c1ccccc1C#N)\C(O)=O)c1[nH]nc(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)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.374 g/mol  logS: -6.4316  SlogP: 3.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10771  Sterimol/B1: 2.03603  Sterimol/B2: 4.01858  Sterimol/B3: 4.95307
  Sterimol/B4: 7.42179  Sterimol/L: 16.4562 
 
 Surface and Volume Properties
  Accessible surface: 593.3  Positive charged surface: 323.851  Negative charged surface: 269.449  Volume: 311
  Hydrophobic surface: 385.583  Hydrophilic surface: 207.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01917318
IBS-ZINC05047051