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OTAVA-ZINC00752703

 MMsINC code: MMs02556181
Type: Neutral
Formula: C24H20BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc2c3c(oc12)CC(CC3=O)(C)C
InChI:   InChI=1/C24H20BrNO4S/c1-24(2)12-20(27)22-18-10-16(11-19(25)23(18)30-21(22)13-24)26-31(28,29)17-8-7-14-5-3-4-6-15(14)9-17/h3-11,26H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.397 g/mol  logS: -9.21615  SlogP: 6.30437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13108  Sterimol/B1: 4.09284  Sterimol/B2: 4.67792  Sterimol/B3: 4.74442
  Sterimol/B4: 8.11972  Sterimol/L: 15.3862 
 
 Surface and Volume Properties
  Accessible surface: 690.445  Positive charged surface: 324.969  Negative charged surface: 349.707  Volume: 406.75
  Hydrophobic surface: 535.397  Hydrophilic surface: 155.048
 
 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.