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IFLAB-ZINC00955937

 MMsINC code: MMs01982240
Type: Neutral
Formula: C18H21ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NNC(=O)COc2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C18H21ClN2O4S/c1-18(2,3)13-4-8-15(9-5-13)25-12-17(22)20-21-26(23,24)16-10-6-14(19)7-11-16/h4-11,21H,12H2,1-3H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=123.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.895 g/mol  logS: -6.38858  SlogP: 3.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321029  Sterimol/B1: 2.43617  Sterimol/B2: 4.87631  Sterimol/B3: 4.97663
  Sterimol/B4: 6.11424  Sterimol/L: 18.5983 
 
 Surface and Volume Properties
  Accessible surface: 661.223  Positive charged surface: 329.601  Negative charged surface: 331.622  Volume: 350.625
  Hydrophobic surface: 469.943  Hydrophilic surface: 191.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.