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ENAMINE-ZINC02632964

 MMsINC code: MMs01263547
Type: Neutral
Formula: C23H21N3O4S
SMILES:   s1cc(nc1NC(=O)COC(=O)CCc1c2c([nH]c1)cccc2)-c1ccc(OC)cc1
InChI:   InChI=1/C23H21N3O4S/c1-29-17-9-6-15(7-10-17)20-14-31-23(25-20)26-21(27)13-30-22(28)11-8-16-12-24-19-5-3-2-4-18(16)19/h2-7,9-10,12,14,24H,8,11,13H2,1H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.504 g/mol  logS: -5.91326  SlogP: 4.41447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0215614  Sterimol/B1: 3.69088  Sterimol/B2: 3.88999  Sterimol/B3: 3.93525
  Sterimol/B4: 4.51254  Sterimol/L: 25.8989 
 
 Surface and Volume Properties
  Accessible surface: 746.969  Positive charged surface: 456.347  Negative charged surface: 286.458  Volume: 400.125
  Hydrophobic surface: 579.57  Hydrophilic surface: 167.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.