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ENAMINE-ZINC03219103

 MMsINC code: MMs01312165
Type: Neutral
Formula: C18H14BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2ccccc2)cc2c3c(oc12)CCCC3=O
InChI:   InChI=1/C18H14BrNO4S/c19-14-10-11(20-25(22,23)12-5-2-1-3-6-12)9-13-17-15(21)7-4-8-16(17)24-18(13)14/h1-3,5-6,9-10,20H,4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.283 g/mol  logS: -6.30783  SlogP: 4.51507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138362  Sterimol/B1: 2.48844  Sterimol/B2: 3.25112  Sterimol/B3: 4.68766
  Sterimol/B4: 9.59514  Sterimol/L: 13.7452 
 
 Surface and Volume Properties
  Accessible surface: 583.248  Positive charged surface: 283.546  Negative charged surface: 296.365  Volume: 325.25
  Hydrophobic surface: 459.29  Hydrophilic surface: 123.958
 
 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.