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IFLAB-ZINC01746604

 MMsINC code: MMs01985360
Type: Neutral
Formula: C14H18ClNO6S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC(OCC)=O)C2CCS(=O)(=O)C2)cc1
InChI:   InChI=1/C14H18ClNO6S2/c1-2-22-14(17)9-16(12-7-8-23(18,19)10-12)24(20,21)13-5-3-11(15)4-6-13/h3-6,12H,2,7-10H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=59.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.884 g/mol  logS: -3.22989  SlogP: 1.0809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257786  Sterimol/B1: 2.1906  Sterimol/B2: 4.52572  Sterimol/B3: 5.04046
  Sterimol/B4: 10.0681  Sterimol/L: 13.0906 
 
 Surface and Volume Properties
  Accessible surface: 569.08  Positive charged surface: 277.357  Negative charged surface: 291.723  Volume: 317.875
  Hydrophobic surface: 395.811  Hydrophilic surface: 173.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.