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PUBCHEM-ZINC03046712

 MMsINC code: MMs02985636
Type: Neutral
Formula: C17H16N4O4S
SMILES:   S(=O)(=O)(\C(=C/Nc1nc(cc(n1)C)C)\C#N)c1ccccc1C(OC)=O
InChI:   InChI=1/C17H16N4O4S/c1-11-8-12(2)21-17(20-11)19-10-13(9-18)26(23,24)15-7-5-4-6-14(15)16(22)25-3/h4-8,10H,1-3H3,(H,19,20,21)/b13-10-

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Potential Energy
Epot(MMFF94)=80.8534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.405 g/mol  logS: -4.34497  SlogP: 2.13082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970946  Sterimol/B1: 2.55538  Sterimol/B2: 2.78935  Sterimol/B3: 5.66948
  Sterimol/B4: 8.39966  Sterimol/L: 15.0991 
 
 Surface and Volume Properties
  Accessible surface: 599.446  Positive charged surface: 361.646  Negative charged surface: 237.799  Volume: 325.875
  Hydrophobic surface: 457.763  Hydrophilic surface: 141.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.