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IFLAB-ZINC04392513

 MMsINC code: MMs02051444
Type: Neutral
Formula: C19H21NO5S2
SMILES:   s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)CC1CCS(=O)(=O)C1
InChI:   InChI=1/C19H21NO5S2/c1-2-25-19(22)17-15(14-6-4-3-5-7-14)11-26-18(17)20-16(21)10-13-8-9-27(23,24)12-13/h3-7,11,13H,2,8-10,12H2,1H3,(H,20,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.511 g/mol  logS: -5.10733  SlogP: 3.3551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592334  Sterimol/B1: 2.48776  Sterimol/B2: 2.82132  Sterimol/B3: 4.81451
  Sterimol/B4: 9.10142  Sterimol/L: 18.6018 
 
 Surface and Volume Properties
  Accessible surface: 661.253  Positive charged surface: 368.872  Negative charged surface: 292.381  Volume: 358.5
  Hydrophobic surface: 510.507  Hydrophilic surface: 150.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.