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ENAMINE-ZINC04562901

 MMsINC code: MMs01547393
Type: Neutral
Formula: C18H19ClN2O4S
SMILES:   Clc1sc(cc1)C(OCC(=O)NCC(=O)Nc1c(cc(cc1C)C)C)=O
InChI:   InChI=1/C18H19ClN2O4S/c1-10-6-11(2)17(12(3)7-10)21-15(22)8-20-16(23)9-25-18(24)13-4-5-14(19)26-13/h4-7H,8-9H2,1-3H3,(H,20,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=94.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.879 g/mol  logS: -5.58269  SlogP: 3.23846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267337  Sterimol/B1: 2.36581  Sterimol/B2: 3.01845  Sterimol/B3: 4.28527
  Sterimol/B4: 5.81632  Sterimol/L: 22.2511 
 
 Surface and Volume Properties
  Accessible surface: 678.163  Positive charged surface: 352.521  Negative charged surface: 325.643  Volume: 350.25
  Hydrophobic surface: 550.854  Hydrophilic surface: 127.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.