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ENAMINE-ZINC03539125

 MMsINC code: MMs01497954
Type: Neutral
Formula: C17H21N3O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)CC(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C17H21N3O4S2/c1-24-15-6-4-14(5-7-15)18-16(21)13-19-8-10-20(11-9-19)26(22,23)17-3-2-12-25-17/h2-7,12H,8-11,13H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=115.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.504 g/mol  logS: -3.35699  SlogP: 1.7017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404698  Sterimol/B1: 3.53336  Sterimol/B2: 3.5462  Sterimol/B3: 3.93216
  Sterimol/B4: 6.19425  Sterimol/L: 20.048 
 
 Surface and Volume Properties
  Accessible surface: 637.958  Positive charged surface: 403.478  Negative charged surface: 234.48  Volume: 349.625
  Hydrophobic surface: 533.348  Hydrophilic surface: 104.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01497955
ENAMINE-ZINC03539125