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CHEMBRIDGE-ZINC04174074

 MMsINC code: MMs00764617
Type: Neutral
Formula: C15H18N2OS
SMILES:   S(=O)(N1CCN(CC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H18N2OS/c1-16-8-10-17(11-9-16)19(18)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12H,8-11H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -3.37253  SlogP: 2.1098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108605  Sterimol/B1: 2.34214  Sterimol/B2: 2.48291  Sterimol/B3: 5.01543
  Sterimol/B4: 6.41212  Sterimol/L: 14.377 
 
 Surface and Volume Properties
  Accessible surface: 489.396  Positive charged surface: 351.611  Negative charged surface: 128.712  Volume: 265.75
  Hydrophobic surface: 443.592  Hydrophilic surface: 45.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00764618
CHEMBRIDGE-ZINC04174074