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NCID-ZINC01703579

 MMsINC code: MMs02332606
Type: Neutral
Formula: C20H26N2O4S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(NC(OCc2ccccc2)=O)cc1
InChI:   InChI=1/C20H26N2O4S/c1-3-14-22(15-4-2)27(24,25)19-12-10-18(11-13-19)21-20(23)26-16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=42.1803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -4.40321  SlogP: 4.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054266  Sterimol/B1: 2.12723  Sterimol/B2: 2.81603  Sterimol/B3: 5.86373
  Sterimol/B4: 8.58101  Sterimol/L: 20.2523 
 
 Surface and Volume Properties
  Accessible surface: 688.141  Positive charged surface: 423.149  Negative charged surface: 264.993  Volume: 376.5
  Hydrophobic surface: 527.424  Hydrophilic surface: 160.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.