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PUBCHEM-ZINC01108389

 MMsINC code: MMs02771687
Type: Neutral
Formula: C20H25BrN2O3S
SMILES:   Brc1cc(S(=O)(=O)N2CCN(CC2)c2ccc(cc2C)C)c(OCC)cc1
InChI:   InChI=1/C20H25BrN2O3S/c1-4-26-19-8-6-17(21)14-20(19)27(24,25)23-11-9-22(10-12-23)18-7-5-15(2)13-16(18)3/h5-8,13-14H,4,9-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.401 g/mol  logS: -5.2714  SlogP: 3.97554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939948  Sterimol/B1: 2.46662  Sterimol/B2: 3.68705  Sterimol/B3: 5.40141
  Sterimol/B4: 9.2984  Sterimol/L: 18.035 
 
 Surface and Volume Properties
  Accessible surface: 666.244  Positive charged surface: 368.163  Negative charged surface: 298.081  Volume: 388.625
  Hydrophobic surface: 583.517  Hydrophilic surface: 82.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.