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ENAMINE-ZINC03401405

 MMsINC code: MMs01420244
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1cc(ccc1)CSCC(OC(C(=O)Nc1ccc(cc1)C(=O)N)C)=O
InChI:   InChI=1/C19H19ClN2O4S/c1-12(19(25)22-16-7-5-14(6-8-16)18(21)24)26-17(23)11-27-10-13-3-2-4-15(20)9-13/h2-9,12H,10-11H2,1H3,(H2,21,24)(H,22,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=90.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -6.06854  SlogP: 3.5089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376792  Sterimol/B1: 2.12115  Sterimol/B2: 2.6056  Sterimol/B3: 4.71829
  Sterimol/B4: 6.44306  Sterimol/L: 22.7039 
 
 Surface and Volume Properties
  Accessible surface: 698.264  Positive charged surface: 371.613  Negative charged surface: 326.651  Volume: 362.5
  Hydrophobic surface: 467.193  Hydrophilic surface: 231.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.