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PUBCHEM-ZINC06562996

 MMsINC code: MMs03796991
Type: Neutral
Formula: C17H16N4O2S
SMILES:   S1\C(=C\c2n(ccc2)C)\C(=O)N=C1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H16N4O2S/c1-11(22)18-12-5-7-13(8-6-12)19-17-20-16(23)15(24-17)10-14-4-3-9-21(14)2/h3-10H,1-2H3,(H,18,22)(H,19,20,23)/b15-10-

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Potential Energy
Epot(MMFF94)=95.7437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -3.70889  SlogP: 3.4251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148061  Sterimol/B1: 2.80459  Sterimol/B2: 2.93862  Sterimol/B3: 3.36972
  Sterimol/B4: 5.81947  Sterimol/L: 19.6641 
 
 Surface and Volume Properties
  Accessible surface: 595.581  Positive charged surface: 346.618  Negative charged surface: 248.963  Volume: 311.375
  Hydrophobic surface: 408.654  Hydrophilic surface: 186.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.