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ENAMINE-ZINC03250457

 MMsINC code: MMs01330386
Type: Neutral
Formula: C19H23NO4S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NS(=O)(=O)c1ccc(cc1C)C
InChI:   InChI=1/C19H23NO4S2/c1-4-24-19(21)17-14-7-5-6-8-15(14)25-18(17)20-26(22,23)16-10-9-12(2)11-13(16)3/h9-11,20H,4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.528 g/mol  logS: -5.44387  SlogP: 4.22118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182487  Sterimol/B1: 2.39097  Sterimol/B2: 2.70176  Sterimol/B3: 6.70461
  Sterimol/B4: 10.387  Sterimol/L: 13.7683 
 
 Surface and Volume Properties
  Accessible surface: 631.342  Positive charged surface: 395.13  Negative charged surface: 236.212  Volume: 356.125
  Hydrophobic surface: 510.502  Hydrophilic surface: 120.84
 
 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.