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PUBCHEM-ZINC03702928

 MMsINC code: MMs03049716
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1c(ccc1C)C1NCCc2c1cc(O)c(O)c2
InChI:   InChI=1/C14H15NO2S/c1-8-2-3-13(18-8)14-10-7-12(17)11(16)6-9(10)4-5-15-14/h2-3,6-7,14-17H,4-5H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -2.47331  SlogP: 2.79829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141471  Sterimol/B1: 2.4994  Sterimol/B2: 4.96254  Sterimol/B3: 5.17427
  Sterimol/B4: 5.61731  Sterimol/L: 12.4779 
 
 Surface and Volume Properties
  Accessible surface: 471.179  Positive charged surface: 298.863  Negative charged surface: 172.317  Volume: 243.25
  Hydrophobic surface: 355.304  Hydrophilic surface: 115.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03049717
PUBCHEM-ZINC03702928