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ENAMINE-ZINC06623470

MMsINC code: MMs01687135

Type: Neutral
Formula: C17H21NO4S2
SMILES:   s1ccc(NS(=O)(=O)c2cc(ccc2C)C(C)(C)C)c1C(OC)=O
InChI:   InChI=1/C17H21NO4S2/c1-11-6-7-12(17(2,3)4)10-14(11)24(20,21)18-13-8-9-23-15(13)16(19)22-5/h6-10,18H,1-5H3

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Potential Energy
Epot(MMFF94)=68.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.49 g/mol  logS: -5.41517  SlogP: 3.94142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19591  Sterimol/B1: 2.55319  Sterimol/B2: 4.15436  Sterimol/B3: 5.29273
  Sterimol/B4: 8.17039  Sterimol/L: 14.8182 
 
 Surface and Volume Properties
  Accessible surface: 566.756  Positive charged surface: 320.932  Negative charged surface: 245.824  Volume: 330.25
  Hydrophobic surface: 426.687  Hydrophilic surface: 140.069
 
 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.