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IFLAB-ZINC04519612

 MMsINC code: MMs02058725
Type: Neutral
Formula: C17H19ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NC(C)C)c2sccc2)cc1
InChI:   InChI=1/C17H19ClN2O4S2/c1-11(2)20-17(22)16(21)19-10-15(14-4-3-9-25-14)26(23,24)13-7-5-12(18)6-8-13/h3-9,11,15H,10H2,1-2H3,(H,19,21)(H,20,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=72.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.934 g/mol  logS: -4.83399  SlogP: 2.6528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531694  Sterimol/B1: 2.438  Sterimol/B2: 4.61362  Sterimol/B3: 5.33203
  Sterimol/B4: 6.40161  Sterimol/L: 18.419 
 
 Surface and Volume Properties
  Accessible surface: 644.619  Positive charged surface: 323.636  Negative charged surface: 320.983  Volume: 354.625
  Hydrophobic surface: 472.86  Hydrophilic surface: 171.759
 
 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.