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IFLAB-ZINC04519440

 MMsINC code: MMs02058579
Type: Neutral
Formula: C16H18N2O5S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)C(=O)NCCO
InChI:   InChI=1/C16H18N2O5S2/c19-9-8-17-15(20)16(21)18-11-14(13-7-4-10-24-13)25(22,23)12-5-2-1-3-6-12/h1-7,10,14,19H,8-9,11H2,(H,17,20)(H,18,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.461 g/mol  logS: -3.24274  SlogP: 0.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429817  Sterimol/B1: 2.8392  Sterimol/B2: 3.62115  Sterimol/B3: 4.02696
  Sterimol/B4: 7.80521  Sterimol/L: 17.8404 
 
 Surface and Volume Properties
  Accessible surface: 610.791  Positive charged surface: 353.22  Negative charged surface: 257.571  Volume: 329.875
  Hydrophobic surface: 423.57  Hydrophilic surface: 187.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.