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PUBCHEM-ZINC03725833

MMsINC code: MMs03058134

Type: Neutral
Formula: C19H26N2O2S
SMILES:   s1cc(cc1)C(N1CCNCC1)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C19H26N2O2S/c1-3-22-17-6-5-15(13-18(17)23-4-2)19(16-7-12-24-14-16)21-10-8-20-9-11-21/h5-7,12-14,19-20H,3-4,8-11H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.495 g/mol  logS: -3.34894  SlogP: 3.6356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21886  Sterimol/B1: 2.47068  Sterimol/B2: 5.13399  Sterimol/B3: 5.17023
  Sterimol/B4: 8.56688  Sterimol/L: 14.7436 
 
 Surface and Volume Properties
  Accessible surface: 628.92  Positive charged surface: 448.105  Negative charged surface: 180.815  Volume: 347
  Hydrophobic surface: 538.77  Hydrophilic surface: 90.15
 
 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


MMs03058135
PUBCHEM-ZINC03725833