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OTAVA-ZINC02889645

 MMsINC code: MMs02581374
Type: Neutral
Formula: C24H25NO4S
SMILES:   s1cc(-c2ccc(OCCC)cc2)c(C(OC)=O)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C24H25NO4S/c1-3-15-29-19-12-10-18(11-13-19)20-16-30-23(22(20)24(27)28-2)25-21(26)14-9-17-7-5-4-6-8-17/h4-8,10-13,16H,3,9,14-15H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -6.65074  SlogP: 5.56177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330434  Sterimol/B1: 2.91747  Sterimol/B2: 3.09895  Sterimol/B3: 5.22833
  Sterimol/B4: 6.91668  Sterimol/L: 23.7183 
 
 Surface and Volume Properties
  Accessible surface: 747.968  Positive charged surface: 471.644  Negative charged surface: 276.324  Volume: 411.375
  Hydrophobic surface: 657.729  Hydrophilic surface: 90.239
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.