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PUBCHEM-ZINC06891834

 MMsINC code: MMs03892706
Type: Neutral
Formula: C18H21ClN2O4S
SMILES:   Clc1c2c(cccc2S(=O)(=O)NC2CCN(CC2)C(OCC)=O)ccc1
InChI:   InChI=1/C18H21ClN2O4S/c1-2-25-18(22)21-11-9-14(10-12-21)20-26(23,24)16-8-4-6-13-5-3-7-15(19)17(13)16/h3-8,14,20H,2,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=123.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.895 g/mol  logS: -4.85802  SlogP: 3.3924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14651  Sterimol/B1: 3.16872  Sterimol/B2: 4.60954  Sterimol/B3: 4.94528
  Sterimol/B4: 7.56821  Sterimol/L: 14.7459 
 
 Surface and Volume Properties
  Accessible surface: 598.072  Positive charged surface: 363.235  Negative charged surface: 228.905  Volume: 341.75
  Hydrophobic surface: 477.873  Hydrophilic surface: 120.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.