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ENAMINE-ZINC03334965

 MMsINC code: MMs01379208
Type: Neutral
Formula: C13H20BrNO4S
SMILES:   Brc1cc(S(=O)(=O)NCCCOCC)c(OCC)cc1
InChI:   InChI=1/C13H20BrNO4S/c1-3-18-9-5-8-15-20(16,17)13-10-11(14)6-7-12(13)19-4-2/h6-7,10,15H,3-5,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.276 g/mol  logS: -3.36246  SlogP: 2.5527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922126  Sterimol/B1: 3.352  Sterimol/B2: 4.64964  Sterimol/B3: 5.17595
  Sterimol/B4: 5.51744  Sterimol/L: 17.1286 
 
 Surface and Volume Properties
  Accessible surface: 561.866  Positive charged surface: 313.492  Negative charged surface: 248.375  Volume: 299.875
  Hydrophobic surface: 428.2  Hydrophilic surface: 133.666
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.