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ENAMINE-ZINC04806958

 MMsINC code: MMs01552244
Type: Neutral
Formula: C18H14BrNO3S
SMILES:   Brc1ccc(OCCN2S(=O)(=O)c3c4c(cccc24)ccc3)cc1
InChI:   InChI=1/C18H14BrNO3S/c19-14-7-9-15(10-8-14)23-12-11-20-16-5-1-3-13-4-2-6-17(18(13)16)24(20,21)22/h1-10H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.284 g/mol  logS: -6.28979  SlogP: 4.19  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155077  Sterimol/B1: 2.5019  Sterimol/B2: 3.73517  Sterimol/B3: 5.66336
  Sterimol/B4: 7.3162  Sterimol/L: 15.8526 
 
 Surface and Volume Properties
  Accessible surface: 572.789  Positive charged surface: 252.913  Negative charged surface: 308.805  Volume: 320.75
  Hydrophobic surface: 517.316  Hydrophilic surface: 55.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.