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OTAVA-ZINC02889758

 MMsINC code: MMs02581400
Type: Neutral
Formula: C23H22BrNO4S
SMILES:   Brc1ccc(cc1)-c1csc(NC(=O)COc2ccc(cc2)CCC)c1C(OC)=O
InChI:   InChI=1/C23H22BrNO4S/c1-3-4-15-5-11-18(12-6-15)29-13-20(26)25-22-21(23(27)28-2)19(14-30-22)16-7-9-17(24)10-8-16/h5-12,14H,3-4,13H2,1-2H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=108.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.402 g/mol  logS: -8.79956  SlogP: 5.93417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180678  Sterimol/B1: 2.49639  Sterimol/B2: 3.76972  Sterimol/B3: 4.7019
  Sterimol/B4: 5.58698  Sterimol/L: 24.4695 
 
 Surface and Volume Properties
  Accessible surface: 760.197  Positive charged surface: 403.43  Negative charged surface: 356.767  Volume: 419.625
  Hydrophobic surface: 656.128  Hydrophilic surface: 104.069
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.