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PUBCHEM-ZINC03710276

 MMsINC code: MMs03053790
Type: Neutral
Formula: C18H24N2O2S
SMILES:   s1cc(cc1)C(N1CCCNCC1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H24N2O2S/c1-21-16-5-4-14(12-17(16)22-2)18(15-6-11-23-13-15)20-9-3-7-19-8-10-20/h4-6,11-13,18-19H,3,7-10H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -2.89629  SlogP: 3.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263984  Sterimol/B1: 2.48658  Sterimol/B2: 3.49106  Sterimol/B3: 6.30227
  Sterimol/B4: 8.93781  Sterimol/L: 13.5553 
 
 Surface and Volume Properties
  Accessible surface: 570.171  Positive charged surface: 432.705  Negative charged surface: 137.466  Volume: 327.375
  Hydrophobic surface: 525.898  Hydrophilic surface: 44.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03053791
PUBCHEM-ZINC03710276