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PUBCHEM-ZINC06159429

 MMsINC code: MMs03570550
Type: Neutral
Formula: C20H22ClNO3S
SMILES:   Clc1ccc(NC(=O)CSc2ccc(cc2)C(C)(C)C)cc1C(OC)=O
InChI:   InChI=1/C20H22ClNO3S/c1-20(2,3)13-5-8-15(9-6-13)26-12-18(23)22-14-7-10-17(21)16(11-14)19(24)25-4/h5-11H,12H2,1-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=114.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.919 g/mol  logS: -7.53831  SlogP: 5.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023765  Sterimol/B1: 2.42957  Sterimol/B2: 4.26339  Sterimol/B3: 4.47197
  Sterimol/B4: 6.40839  Sterimol/L: 20.138 
 
 Surface and Volume Properties
  Accessible surface: 669.583  Positive charged surface: 397.24  Negative charged surface: 272.342  Volume: 363.75
  Hydrophobic surface: 511.527  Hydrophilic surface: 158.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.