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OTAVA-ZINC01807911

 MMsINC code: MMs02564595
Type: Neutral
Formula: C21H22BrNO4S
SMILES:   Brc1cc(ccc1OC)\C=C\C(=O)Nc1sc2c(CCCC2)c1C(OCC)=O
InChI:   InChI=1/C21H22BrNO4S/c1-3-27-21(25)19-14-6-4-5-7-17(14)28-20(19)23-18(24)11-9-13-8-10-16(26-2)15(22)12-13/h8-12H,3-7H2,1-2H3,(H,23,24)/b11-9+

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Potential Energy
Epot(MMFF94)=93.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.38 g/mol  logS: -6.76422  SlogP: 5.22654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182764  Sterimol/B1: 2.10651  Sterimol/B2: 2.52548  Sterimol/B3: 4.67539
  Sterimol/B4: 10.1662  Sterimol/L: 20.7316 
 
 Surface and Volume Properties
  Accessible surface: 722.254  Positive charged surface: 427.579  Negative charged surface: 294.675  Volume: 393.375
  Hydrophobic surface: 625.686  Hydrophilic surface: 96.568
 
 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.