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PUBCHEM-ZINC00752702

 MMsINC code: MMs02737464
Type: Neutral
Formula: C21H20BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(cc2)C)cc2c3c(oc12)CC(CC3=O)(C)C
InChI:   InChI=1/C21H20BrNO4S/c1-12-4-6-14(7-5-12)28(25,26)23-13-8-15-19-17(24)10-21(2,3)11-18(19)27-20(15)16(22)9-13/h4-9,23H,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=65.5628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.364 g/mol  logS: -7.81219  SlogP: 5.45959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120135  Sterimol/B1: 1.9745  Sterimol/B2: 3.83641  Sterimol/B3: 4.47341
  Sterimol/B4: 10.9349  Sterimol/L: 14.8504 
 
 Surface and Volume Properties
  Accessible surface: 643.111  Positive charged surface: 325.683  Negative charged surface: 313.992  Volume: 376.125
  Hydrophobic surface: 490.822  Hydrophilic surface: 152.289
 
 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.