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ENAMINE-ZINC03381282

 MMsINC code: MMs01407095
Type: Neutral
Formula: C19H23N3O6S
SMILES:   S(=O)(=O)(NCC(OCC(=O)NC(=O)NC(C)(C)C)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H23N3O6S/c1-19(2,3)22-18(25)21-16(23)12-28-17(24)11-20-29(26,27)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,20H,11-12H2,1-3H3,(H2,21,22,23,25)

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Potential Energy
Epot(MMFF94)=50.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.474 g/mol  logS: -4.89164  SlogP: 1.2856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.035081  Sterimol/B1: 2.71027  Sterimol/B2: 4.84983  Sterimol/B3: 5.13382
  Sterimol/B4: 6.59031  Sterimol/L: 20.2922 
 
 Surface and Volume Properties
  Accessible surface: 701.162  Positive charged surface: 404.343  Negative charged surface: 287.325  Volume: 375.875
  Hydrophobic surface: 433.494  Hydrophilic surface: 267.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.