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OTAVA-ZINC00751877

 MMsINC code: MMs02556180
Type: Neutral
Formula: C20H18BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc3c4c(oc3cc2)CC(CC4=O)(C)C)cc1
InChI:   InChI=1/C20H18BrNO4S/c1-20(2)10-16(23)19-15-9-13(5-8-17(15)26-18(19)11-20)22-27(24,25)14-6-3-12(21)4-7-14/h3-9,22H,10-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=66.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.337 g/mol  logS: -7.33827  SlogP: 5.15117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127914  Sterimol/B1: 3.74528  Sterimol/B2: 4.61415  Sterimol/B3: 5.12435
  Sterimol/B4: 6.22921  Sterimol/L: 15.0593 
 
 Surface and Volume Properties
  Accessible surface: 626.036  Positive charged surface: 298.375  Negative charged surface: 323.013  Volume: 360.625
  Hydrophobic surface: 465.037  Hydrophilic surface: 160.999
 
 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.