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ENAMINE-ZINC03337517

 MMsINC code: MMs01380846
Type: Neutral
Formula: C24H23N3O5S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)=
O
InChI:   InChI=1/C24H23N3O5S/c1-3-27-21-10-5-4-9-19(21)20-14-17(11-12-22(20)27)26-23(28)15-32-24(29)16-7-6-8-18(13-16)33(30,31)25-2/h4-14,25H,3,15H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.53 g/mol  logS: -5.95882  SlogP: 3.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169968  Sterimol/B1: 3.31825  Sterimol/B2: 3.59772  Sterimol/B3: 3.78258
  Sterimol/B4: 7.50941  Sterimol/L: 21.8822 
 
 Surface and Volume Properties
  Accessible surface: 751.373  Positive charged surface: 440.53  Negative charged surface: 300.62  Volume: 421.875
  Hydrophobic surface: 555.653  Hydrophilic surface: 195.72
 
 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.