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NCID-ZINC01723104

 MMsINC code: MMs02347420
Type: Neutral
Formula: C20H21Br2NO3S
SMILES:   BrC1(Br)C2CCN(S(=O)(=O)c3ccc(cc3)C)c3c(cccc3)C12OCC
InChI:   InChI=1/C20H21Br2NO3S/c1-3-26-19-16-6-4-5-7-17(16)23(13-12-18(19)20(19,21)22)27(24,25)15-10-8-14(2)9-11-15/h4-11,18H,3,12-13H2,1-2H3/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=154.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.266 g/mol  logS: -6.85843  SlogP: 5.67312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113038  Sterimol/B1: 2.52693  Sterimol/B2: 5.23913  Sterimol/B3: 5.25076
  Sterimol/B4: 6.84939  Sterimol/L: 16.5984 
 
 Surface and Volume Properties
  Accessible surface: 624.258  Positive charged surface: 315.718  Negative charged surface: 308.54  Volume: 386.25
  Hydrophobic surface: 568.754  Hydrophilic surface: 55.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.