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IFLAB-ZINC04519435

 MMsINC code: MMs02058576
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)C(=O)NCCOC
InChI:   InChI=1/C17H20N2O5S2/c1-24-10-9-18-16(20)17(21)19-12-15(14-8-5-11-25-14)26(22,23)13-6-3-2-4-7-13/h2-8,11,15H,9-10,12H2,1H3,(H,18,20)(H,19,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=81.1196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -3.58792  SlogP: 1.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352547  Sterimol/B1: 3.25096  Sterimol/B2: 4.38421  Sterimol/B3: 4.74974
  Sterimol/B4: 5.84578  Sterimol/L: 19.3652 
 
 Surface and Volume Properties
  Accessible surface: 643.786  Positive charged surface: 399.437  Negative charged surface: 244.349  Volume: 347.875
  Hydrophobic surface: 500.184  Hydrophilic surface: 143.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.