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ENAMINE-ZINC03228441

 MMsINC code: MMs01317659
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1cc(NC(=O)COC(=O)C2N(CCC2)C(=O)c2sccc2)ccc1
InChI:   InChI=1/C18H17ClN2O4S/c19-12-4-1-5-13(10-12)20-16(22)11-25-18(24)14-6-2-8-21(14)17(23)15-7-3-9-26-15/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,20,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=101.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -4.92296  SlogP: 3.188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462829  Sterimol/B1: 2.55173  Sterimol/B2: 4.71528  Sterimol/B3: 5.32994
  Sterimol/B4: 5.52598  Sterimol/L: 20.5986 
 
 Surface and Volume Properties
  Accessible surface: 647.515  Positive charged surface: 332.905  Negative charged surface: 314.61  Volume: 339.5
  Hydrophobic surface: 544.55  Hydrophilic surface: 102.965
 
 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.