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ENAMINE-ZINC05938749

 MMsINC code: MMs01647812
Type: Neutral
Formula: C19H17N3O2S
SMILES:   S(C)c1ccc(cc1)-c1nc(O)c-2n1N(CC)C(=O)c1c-2cccc1
InChI:   InChI=1/C19H17N3O2S/c1-3-21-19(24)15-7-5-4-6-14(15)16-18(23)20-17(22(16)21)12-8-10-13(25-2)11-9-12/h4-11,23H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -6.56277  SlogP: 3.7563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420528  Sterimol/B1: 2.27675  Sterimol/B2: 2.79161  Sterimol/B3: 3.53601
  Sterimol/B4: 7.8188  Sterimol/L: 17.0657 
 
 Surface and Volume Properties
  Accessible surface: 564.662  Positive charged surface: 306.822  Negative charged surface: 257.84  Volume: 322.125
  Hydrophobic surface: 394.885  Hydrophilic surface: 169.777
 
 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.