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ENAMINE-ZINC03393440

 MMsINC code: MMs01415256
Type: Neutral
Formula: C18H21ClN2O2S
SMILES:   Clc1ccc(cc1)CC(=O)NCC(N1CCOCC1)c1sccc1
InChI:   InChI=1/C18H21ClN2O2S/c19-15-5-3-14(4-6-15)12-18(22)20-13-16(17-2-1-11-24-17)21-7-9-23-10-8-21/h1-6,11,16H,7-10,12-13H2,(H,20,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=89.4761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.897 g/mol  logS: -4.09071  SlogP: 3.22917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872083  Sterimol/B1: 2.40771  Sterimol/B2: 3.55223  Sterimol/B3: 3.55635
  Sterimol/B4: 9.40028  Sterimol/L: 16.8006 
 
 Surface and Volume Properties
  Accessible surface: 609.169  Positive charged surface: 366.516  Negative charged surface: 242.653  Volume: 338
  Hydrophobic surface: 569.892  Hydrophilic surface: 39.277
 
 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


MMs01415257
ENAMINE-ZINC03393440