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ENAMINE-ZINC03211571

 MMsINC code: MMs01307827
Type: Neutral
Formula: C17H22N2O2S2
SMILES:   s1cccc1C(N1CCCC1)C(NS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C17H22N2O2S2/c1-14(18-23(20,21)15-8-3-2-4-9-15)17(16-10-7-13-22-16)19-11-5-6-12-19/h2-4,7-10,13-14,17-18H,5-6,11-12H2,1H3/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.507 g/mol  logS: -3.57491  SlogP: 3.3475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106355  Sterimol/B1: 2.53864  Sterimol/B2: 4.74016  Sterimol/B3: 4.94269
  Sterimol/B4: 6.33201  Sterimol/L: 14.4371 
 
 Surface and Volume Properties
  Accessible surface: 559  Positive charged surface: 313.567  Negative charged surface: 245.434  Volume: 326.125
  Hydrophobic surface: 479.819  Hydrophilic surface: 79.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01307828
ENAMINE-ZINC03211571