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IFLAB-ZINC04392502

 MMsINC code: MMs02051436
Type: Neutral
Formula: C19H21NO5S2
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)CC1CCS(=O)(=O)C1)-c1ccccc1
InChI:   InChI=1/C19H21NO5S2/c1-2-25-19(22)15-11-16(14-6-4-3-5-7-14)26-18(15)20-17(21)10-13-8-9-27(23,24)12-13/h3-7,11,13H,2,8-10,12H2,1H3,(H,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=72.0317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.511 g/mol  logS: -5.07613  SlogP: 3.3551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242406  Sterimol/B1: 2.57263  Sterimol/B2: 3.25935  Sterimol/B3: 3.71334
  Sterimol/B4: 12.0493  Sterimol/L: 17.2985 
 
 Surface and Volume Properties
  Accessible surface: 672.804  Positive charged surface: 381.868  Negative charged surface: 290.936  Volume: 356.125
  Hydrophobic surface: 516.893  Hydrophilic surface: 155.911
 
 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.