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ENAMINE-ZINC06543055

 MMsINC code: MMs01669772
Type: Tautomer
Formula: C18H22N2O3S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)Cc1cc2CCCc2cc1O
InChI:   InChI=1/C18H22N2O3S2/c21-17-12-15-4-1-3-14(15)11-16(17)13-19-6-8-20(9-7-19)25(22,23)18-5-2-10-24-18/h2,5,10-12,21H,1,3-4,6-9,13H2

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Potential Energy
Epot(MMFF94)=79.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -4.07715  SlogP: 2.71524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969351  Sterimol/B1: 2.55664  Sterimol/B2: 3.39751  Sterimol/B3: 4.9797
  Sterimol/B4: 7.58741  Sterimol/L: 15.8675 
 
 Surface and Volume Properties
  Accessible surface: 598.104  Positive charged surface: 373.664  Negative charged surface: 224.44  Volume: 343.875
  Hydrophobic surface: 497.065  Hydrophilic surface: 101.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01669771
ENAMINE-ZINC06543055