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ASINEX-ZINC00313600

 MMsINC code: MMs00116605
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C15H18N2O2S/c1-16-9-11-17(12-10-16)20(18,19)15-8-4-6-13-5-2-3-7-14(13)15/h2-8H,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -3.22305  SlogP: 1.7759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908145  Sterimol/B1: 3.43004  Sterimol/B2: 3.58335  Sterimol/B3: 3.95505
  Sterimol/B4: 5.43206  Sterimol/L: 14.6708 
 
 Surface and Volume Properties
  Accessible surface: 487.629  Positive charged surface: 316.994  Negative charged surface: 158.962  Volume: 270.625
  Hydrophobic surface: 434.306  Hydrophilic surface: 53.323
 
 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


MMs00116606
ASINEX-ZINC00313600