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NIH-ZINC04035572

 MMsINC code: MMs02527846
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1cccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)NCC(OCC)=O
InChI:   InChI=1/C17H20N2O5S2/c1-2-24-15(20)12-18-17(21)14(11-13-7-4-3-5-8-13)19-26(22,23)16-9-6-10-25-16/h3-10,14,19H,2,11-12H2,1H3,(H,18,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=59.5389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -3.92519  SlogP: 1.31697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988909  Sterimol/B1: 4.55459  Sterimol/B2: 4.61547  Sterimol/B3: 4.71682
  Sterimol/B4: 5.50721  Sterimol/L: 17.7386 
 
 Surface and Volume Properties
  Accessible surface: 621.707  Positive charged surface: 360.87  Negative charged surface: 260.837  Volume: 349.875
  Hydrophobic surface: 445.799  Hydrophilic surface: 175.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.