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ENAMINE-ZINC03503943

 MMsINC code: MMs01478435
Type: Neutral
Formula: C19H21ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)CCC(=O)Nc2sc3CC(CCc3c2C(=O)N)C)cc1
InChI:   InChI=1/C19H21ClN2O4S2/c1-11-2-7-14-15(10-11)27-19(17(14)18(21)24)22-16(23)8-9-28(25,26)13-5-3-12(20)4-6-13/h3-6,11H,2,7-10H2,1H3,(H2,21,24)(H,22,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=61.7426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.972 g/mol  logS: -5.95937  SlogP: 3.42764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343921  Sterimol/B1: 2.47767  Sterimol/B2: 3.62652  Sterimol/B3: 3.7849
  Sterimol/B4: 8.58541  Sterimol/L: 20.5013 
 
 Surface and Volume Properties
  Accessible surface: 695.987  Positive charged surface: 379.052  Negative charged surface: 316.935  Volume: 373.625
  Hydrophobic surface: 485.269  Hydrophilic surface: 210.718
 
 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.