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OTAVA-ZINC01791601

 MMsINC code: MMs02563667
Type: Neutral
Formula: C24H24BrNO4S
SMILES:   Brc1cc(ccc1OCC(=O)Nc1sc(C)c(-c2ccccc2)c1C(OC)=O)CCC
InChI:   InChI=1/C24H24BrNO4S/c1-4-8-16-11-12-19(18(25)13-16)30-14-20(27)26-23-22(24(28)29-3)21(15(2)31-23)17-9-6-5-7-10-17/h5-7,9-13H,4,8,14H2,1-3H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=115.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.429 g/mol  logS: -9.11295  SlogP: 6.24259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188753  Sterimol/B1: 2.64578  Sterimol/B2: 3.92343  Sterimol/B3: 4.91981
  Sterimol/B4: 6.88061  Sterimol/L: 22.9979 
 
 Surface and Volume Properties
  Accessible surface: 777.625  Positive charged surface: 440.302  Negative charged surface: 337.323  Volume: 437.25
  Hydrophobic surface: 684.241  Hydrophilic surface: 93.384
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.