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PUBCHEM-ZINC00237556

 MMsINC code: MMs02643654
Type: Neutral
Formula: C13H19NO2S
SMILES:   S1CCN(CC1)Cc1ccc(OC)cc1OC
InChI:   InChI=1/C13H19NO2S/c1-15-12-4-3-11(13(9-12)16-2)10-14-5-7-17-8-6-14/h3-4,9H,5-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.366 g/mol  logS: -2.49781  SlogP: 2.519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132109  Sterimol/B1: 2.84261  Sterimol/B2: 3.38449  Sterimol/B3: 4.0421
  Sterimol/B4: 6.85554  Sterimol/L: 14.2457 
 
 Surface and Volume Properties
  Accessible surface: 485.428  Positive charged surface: 391.808  Negative charged surface: 93.6199  Volume: 250.5
  Hydrophobic surface: 422.626  Hydrophilic surface: 62.802
 
 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


MMs02643655
PUBCHEM-ZINC00237556