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ENAMINE-ZINC03560083

 MMsINC code: MMs01508491
Type: Neutral
Formula: C21H20ClNO4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(Oc1cc2c(cc1)cccc2)=O
InChI:   InChI=1/C21H20ClNO4S/c1-3-23(4-2)28(25,26)20-14-17(10-12-19(20)22)21(24)27-18-11-9-15-7-5-6-8-16(15)13-18/h5-14H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=101.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.913 g/mol  logS: -6.67909  SlogP: 4.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673563  Sterimol/B1: 2.3851  Sterimol/B2: 4.52687  Sterimol/B3: 5.72347
  Sterimol/B4: 6.10439  Sterimol/L: 18.6563 
 
 Surface and Volume Properties
  Accessible surface: 655.247  Positive charged surface: 338.92  Negative charged surface: 305.711  Volume: 370.25
  Hydrophobic surface: 534.266  Hydrophilic surface: 120.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.