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IFLAB-ZINC04519611

 MMsINC code: MMs02058724
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-/m0/s1

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Potential Energy
Epot(MMFF94)=72.2103 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: 0.0488464  Sterimol/B1: 2.91188  Sterimol/B2: 3.81798  Sterimol/B3: 4.59572
  Sterimol/B4: 6.67871  Sterimol/L: 18.7136 
 
 Surface and Volume Properties
  Accessible surface: 646.945  Positive charged surface: 324.571  Negative charged surface: 322.374  Volume: 354.125
  Hydrophobic surface: 473.804  Hydrophilic surface: 173.141
 
 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.