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ENAMINE-ZINC04242704

 MMsINC code: MMs01536762
Type: Neutral
Formula: C18H19ClN2O4S
SMILES:   Clc1sc(cc1)C(OC(C(=O)Nc1ccc(N2CCOCC2)cc1)C)=O
InChI:   InChI=1/C18H19ClN2O4S/c1-12(25-18(23)15-6-7-16(19)26-15)17(22)20-13-2-4-14(5-3-13)21-8-10-24-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=150.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.879 g/mol  logS: -5.16136  SlogP: 3.4221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262574  Sterimol/B1: 2.21886  Sterimol/B2: 3.28869  Sterimol/B3: 3.7703
  Sterimol/B4: 8.29495  Sterimol/L: 19.8726 
 
 Surface and Volume Properties
  Accessible surface: 657.226  Positive charged surface: 367.065  Negative charged surface: 290.161  Volume: 345.75
  Hydrophobic surface: 538.16  Hydrophilic surface: 119.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.