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ENAMINE-ZINC03393436

 MMsINC code: MMs01415250
Type: Neutral
Formula: C18H20Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1CC(=O)NCC(N1CCOCC1)c1sccc1
InChI:   InChI=1/C18H20Cl2N2O2S/c19-14-4-3-13(15(20)11-14)10-18(23)21-12-16(17-2-1-9-25-17)22-5-7-24-8-6-22/h1-4,9,11,16H,5-8,10,12H2,(H,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.342 g/mol  logS: -4.825  SlogP: 3.88257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088485  Sterimol/B1: 2.4164  Sterimol/B2: 3.55403  Sterimol/B3: 3.6691
  Sterimol/B4: 9.38812  Sterimol/L: 16.8043 
 
 Surface and Volume Properties
  Accessible surface: 624.65  Positive charged surface: 342.427  Negative charged surface: 282.224  Volume: 352.5
  Hydrophobic surface: 589.122  Hydrophilic surface: 35.528
 
 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


MMs01415251
ENAMINE-ZINC03393436