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ENAMINE-ZINC07141071

 MMsINC code: MMs01722718
Type: Neutral
Formula: C20H17N3O2S
SMILES:   s1cccc1-c1nc2n(nc(c2c(c1)C(OCC)=O)C)-c1ccccc1
InChI:   InChI=1/C20H17N3O2S/c1-3-25-20(24)15-12-16(17-10-7-11-26-17)21-19-18(15)13(2)22-23(19)14-8-5-4-6-9-14/h4-12H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -6.40445  SlogP: 4.63412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309578  Sterimol/B1: 2.54013  Sterimol/B2: 3.78998  Sterimol/B3: 5.84186
  Sterimol/B4: 8.23192  Sterimol/L: 17.2084 
 
 Surface and Volume Properties
  Accessible surface: 617.093  Positive charged surface: 335.16  Negative charged surface: 276.918  Volume: 341
  Hydrophobic surface: 550.977  Hydrophilic surface: 66.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.