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ENAMINE-ZINC02631051

 MMsINC code: MMs01262245
Type: Neutral
Formula: C16H18BrNO3S
SMILES:   Brc1cc(S(=O)(=O)Nc2ccc(cc2C)C)c(OCC)cc1
InChI:   InChI=1/C16H18BrNO3S/c1-4-21-15-8-6-13(17)10-16(15)22(19,20)18-14-7-5-11(2)9-12(14)3/h5-10,18H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.294 g/mol  logS: -5.14909  SlogP: 4.26544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172022  Sterimol/B1: 2.22008  Sterimol/B2: 2.86758  Sterimol/B3: 5.88753
  Sterimol/B4: 9.91479  Sterimol/L: 13.2702 
 
 Surface and Volume Properties
  Accessible surface: 569.72  Positive charged surface: 278.049  Negative charged surface: 291.67  Volume: 315.75
  Hydrophobic surface: 480.294  Hydrophilic surface: 89.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.