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NCID-ZINC01561392

 MMsINC code: MMs02223568
Type: Neutral
Formula: C21H20ClNO4S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H20ClNO4S2/c1-16-3-11-20(12-4-16)28(24,25)23(15-18-7-9-19(22)10-8-18)29(26,27)21-13-5-17(2)6-14-21/h3-14H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=32.9583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.979 g/mol  logS: -6.61385  SlogP: 4.80304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084293  Sterimol/B1: 2.39298  Sterimol/B2: 3.06135  Sterimol/B3: 5.16566
  Sterimol/B4: 8.24496  Sterimol/L: 16.8058 
 
 Surface and Volume Properties
  Accessible surface: 629.224  Positive charged surface: 298.589  Negative charged surface: 330.635  Volume: 386.5
  Hydrophobic surface: 547.718  Hydrophilic surface: 81.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.