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ENAMINE-ZINC03481259

 MMsINC code: MMs01466156
Type: Neutral
Formula: C16H21ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)NC(C)C)=O)cc1
InChI:   InChI=1/C16H21ClN2O5S/c1-11(2)18-15(20)10-24-16(21)14-4-3-9-19(14)25(22,23)13-7-5-12(17)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=55.4047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.872 g/mol  logS: -3.82027  SlogP: 1.5609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582723  Sterimol/B1: 3.06231  Sterimol/B2: 3.65814  Sterimol/B3: 5.06872
  Sterimol/B4: 7.21049  Sterimol/L: 18.8682 
 
 Surface and Volume Properties
  Accessible surface: 638.334  Positive charged surface: 368.079  Negative charged surface: 270.255  Volume: 337.875
  Hydrophobic surface: 482.387  Hydrophilic surface: 155.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.