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KEYORGANICS-ZINC03128693

 MMsINC code: MMs02113213
Type: Neutral
Formula: C14H19ClN2O5S2
SMILES:   Clc1ccc(S(=O)(=O)NCC(=O)NC(CCSC)C(OC)=O)cc1
InChI:   InChI=1/C14H19ClN2O5S2/c1-22-14(19)12(7-8-23-2)17-13(18)9-16-24(20,21)11-5-3-10(15)4-6-11/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=43.3642 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: 0.0695966  Sterimol/B1: 2.33885  Sterimol/B2: 3.7157  Sterimol/B3: 3.74577
  Sterimol/B4: 10.4291  Sterimol/L: 16.7665 
 
 Surface and Volume Properties
  Accessible surface: 655.725  Positive charged surface: 349.009  Negative charged surface: 306.716  Volume: 332.5
  Hydrophobic surface: 462.628  Hydrophilic surface: 193.097
 
 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.