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CHEMBLOCK-ZINC01075036

 MMsINC code: MMs00514034
Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1cccc1C(=O)N1CCN(S(=O)(=O)c2ccc(cc2C)C)CC1
InChI:   InChI=1/C17H20N2O3S2/c1-13-5-6-16(14(2)12-13)24(21,22)19-9-7-18(8-10-19)17(20)15-4-3-11-23-15/h3-6,11-12H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=108.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -3.72282  SlogP: 2.51164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109722  Sterimol/B1: 2.70565  Sterimol/B2: 2.76629  Sterimol/B3: 5.97382
  Sterimol/B4: 6.0074  Sterimol/L: 16.6964 
 
 Surface and Volume Properties
  Accessible surface: 580.373  Positive charged surface: 315.848  Negative charged surface: 264.525  Volume: 324.5
  Hydrophobic surface: 495.965  Hydrophilic surface: 84.408
 
 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.