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PUBCHEM-ZINC02496942

 MMsINC code: MMs02889640
Type: Neutral
Formula: C14H24N2O2S
SMILES:   s1ccc(C)c1CN1CCN(CC1)CCOCCO
InChI:   InChI=1/C14H24N2O2S/c1-13-2-11-19-14(13)12-16-5-3-15(4-6-16)7-9-18-10-8-17/h2,11,17H,3-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.424 g/mol  logS: -1.2103  SlogP: 1.44942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100233  Sterimol/B1: 3.33643  Sterimol/B2: 3.65319  Sterimol/B3: 3.78319
  Sterimol/B4: 6.083  Sterimol/L: 15.77 
 
 Surface and Volume Properties
  Accessible surface: 562.513  Positive charged surface: 432.439  Negative charged surface: 130.074  Volume: 285.875
  Hydrophobic surface: 499.531  Hydrophilic surface: 62.982
 
 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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Ions/Tautomers related molecules


MMs02889641
PUBCHEM-ZINC02496942