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KEYORGANICS-ZINC03128694

 MMsINC code: MMs02113214
Type: Neutral
Formula: C14H19ClN2O5S2
SMILES:   Clc1ccccc1S(=O)(=O)NCC(=O)NC(CCSC)C(OC)=O
InChI:   InChI=1/C14H19ClN2O5S2/c1-22-14(19)11(7-8-23-2)17-13(18)9-16-24(20,21)12-6-4-3-5-10(12)15/h3-6,11,16H,7-9H2,1-2H3,(H,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=70.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.9 g/mol  logS: -3.73154  SlogP: 1.0292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991369  Sterimol/B1: 1.98782  Sterimol/B2: 4.25747  Sterimol/B3: 4.94629
  Sterimol/B4: 10.3699  Sterimol/L: 16.1369 
 
 Surface and Volume Properties
  Accessible surface: 633.6  Positive charged surface: 350.221  Negative charged surface: 283.379  Volume: 329
  Hydrophobic surface: 441.823  Hydrophilic surface: 191.777
 
 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.