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PUBCHEM-ZINC01207617

 MMsINC code: MMs02788010
Type: Neutral
Formula: C21H20BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2c(cc(cc2C)C)C)cc2c3c(oc12)CCCC3=O
InChI:   InChI=1/C21H20BrNO4S/c1-11-7-12(2)21(13(3)8-11)28(25,26)23-14-9-15-19-17(24)5-4-6-18(19)27-20(15)16(22)10-14/h7-10,23H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.364 g/mol  logS: -7.10269  SlogP: 5.44033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671593  Sterimol/B1: 2.51032  Sterimol/B2: 2.95244  Sterimol/B3: 5.56064
  Sterimol/B4: 7.26578  Sterimol/L: 17.2179 
 
 Surface and Volume Properties
  Accessible surface: 620.067  Positive charged surface: 327.556  Negative charged surface: 287.133  Volume: 373.875
  Hydrophobic surface: 508.863  Hydrophilic surface: 111.204
 
 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.