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ENAMINE-ZINC03216741

 MMsINC code: MMs01310573
Type: Neutral
Formula: C19H17NO5S
SMILES:   S1(=O)(=O)c2c(ccc(c2)C(=O)NCC2OCCC2)C(=O)c2c1cccc2
InChI:   InChI=1/C19H17NO5S/c21-18-14-5-1-2-6-16(14)26(23,24)17-10-12(7-8-15(17)18)19(22)20-11-13-4-3-9-25-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -4.61789  SlogP: 1.9726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214297  Sterimol/B1: 2.8404  Sterimol/B2: 3.09808  Sterimol/B3: 3.89141
  Sterimol/B4: 5.38359  Sterimol/L: 19.3135 
 
 Surface and Volume Properties
  Accessible surface: 600.387  Positive charged surface: 334.345  Negative charged surface: 266.042  Volume: 323.25
  Hydrophobic surface: 450.51  Hydrophilic surface: 149.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.