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ENAMINE-ZINC02648941

 MMsINC code: MMs01274047
Type: Neutral
Formula: C19H13N3O3S
SMILES:   s1ccnc1NC(=O)c1cc(ccc1)CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C19H13N3O3S/c23-16(21-19-20-8-9-26-19)13-5-3-4-12(10-13)11-22-17(24)14-6-1-2-7-15(14)18(22)25/h1-10H,11H2,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.397 g/mol  logS: -5.14399  SlogP: 3.458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708675  Sterimol/B1: 2.48183  Sterimol/B2: 2.78303  Sterimol/B3: 4.79811
  Sterimol/B4: 7.85294  Sterimol/L: 17.7212 
 
 Surface and Volume Properties
  Accessible surface: 597.791  Positive charged surface: 316.95  Negative charged surface: 280.841  Volume: 320.25
  Hydrophobic surface: 450.372  Hydrophilic surface: 147.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.