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PUBCHEM-ZINC00692112

 MMsINC code: MMs02729177
Type: Neutral
Formula: C20H19ClN2O4S2
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)NCC3OCCC3)cc1)cccc2
InChI:   InChI=1/C20H19ClN2O4S2/c21-18-16-5-1-2-6-17(16)28-19(18)20(24)23-13-7-9-15(10-8-13)29(25,26)22-12-14-4-3-11-27-14/h1-2,5-10,14,22H,3-4,11-12H2,(H,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=66.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.967 g/mol  logS: -6.27551  SlogP: 4.2643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405533  Sterimol/B1: 3.54668  Sterimol/B2: 4.28082  Sterimol/B3: 4.49748
  Sterimol/B4: 6.20452  Sterimol/L: 20.8579 
 
 Surface and Volume Properties
  Accessible surface: 693.464  Positive charged surface: 363.463  Negative charged surface: 324.019  Volume: 380.5
  Hydrophobic surface: 569.283  Hydrophilic surface: 124.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.