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NCID-ZINC04691870

 MMsINC code: MMs02393499
Type: Neutral
Formula: C14H19NO2S
SMILES:   S(CCN(CC)CC)C1OC(=O)c2c1cccc2
InChI:   InChI=1/C14H19NO2S/c1-3-15(4-2)9-10-18-14-12-8-6-5-7-11(12)13(16)17-14/h5-8,14H,3-4,9-10H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.377 g/mol  logS: -3.31393  SlogP: 3.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342561  Sterimol/B1: 2.11889  Sterimol/B2: 3.04015  Sterimol/B3: 3.22299
  Sterimol/B4: 7.28622  Sterimol/L: 15.6386 
 
 Surface and Volume Properties
  Accessible surface: 523.84  Positive charged surface: 333.298  Negative charged surface: 190.542  Volume: 263.625
  Hydrophobic surface: 387.212  Hydrophilic surface: 136.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02393500
NCID-ZINC04691870