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ENAMINE-ZINC03302465

 MMsINC code: MMs01359325
Type: Neutral
Formula: C20H17N3O3S
SMILES:   S(CC(=O)c1oc2c(c1)cccc2)c1nnc(n1C)-c1cc(OC)ccc1
InChI:   InChI=1/C20H17N3O3S/c1-23-19(14-7-5-8-15(10-14)25-2)21-22-20(23)27-12-16(24)18-11-13-6-3-4-9-17(13)26-18/h3-11H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -7.93407  SlogP: 4.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00508091  Sterimol/B1: 2.17646  Sterimol/B2: 2.3978  Sterimol/B3: 2.93421
  Sterimol/B4: 6.83094  Sterimol/L: 22.1594 
 
 Surface and Volume Properties
  Accessible surface: 647.984  Positive charged surface: 390.37  Negative charged surface: 252.23  Volume: 349.75
  Hydrophobic surface: 525.376  Hydrophilic surface: 122.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.