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PUBCHEM-ZINC00558516

 MMsINC code: MMs02702650
Type: Neutral
Formula: C17H16N4O2S
SMILES:   S(Cc1ccccc1)c1nnc(n1NC(=O)\C=C\c1occc1)C
InChI:   InChI=1/C17H16N4O2S/c1-13-18-19-17(24-12-14-6-3-2-4-7-14)21(13)20-16(22)10-9-15-8-5-11-23-15/h2-11H,12H2,1H3,(H,20,22)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -5.5705  SlogP: 3.52172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702714  Sterimol/B1: 2.26326  Sterimol/B2: 3.55914  Sterimol/B3: 3.65781
  Sterimol/B4: 10.0191  Sterimol/L: 16.3177 
 
 Surface and Volume Properties
  Accessible surface: 628.354  Positive charged surface: 319.347  Negative charged surface: 309.007  Volume: 318.25
  Hydrophobic surface: 503.286  Hydrophilic surface: 125.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.