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PUBCHEM-ZINC06063158

 MMsINC code: MMs03518943
Type: Neutral
Formula: C21H26N3O2S+
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)-c1[nH]c2[n+](c1)ccc(c2)C
InChI:   InChI=1/C21H25N3O2S/c1-15-7-8-23-14-20(22-21(23)10-15)18-5-4-6-19(11-18)27(25,26)24-12-16(2)9-17(3)13-24/h4-8,10-11,14,16-17H,9,12-13H2,1-3H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -5.52325  SlogP: 3.39542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456537  Sterimol/B1: 3.02765  Sterimol/B2: 3.77469  Sterimol/B3: 4.93535
  Sterimol/B4: 6.88607  Sterimol/L: 19.2137 
 
 Surface and Volume Properties
  Accessible surface: 648.266  Positive charged surface: 439.482  Negative charged surface: 208.783  Volume: 369.875
  Hydrophobic surface: 491.836  Hydrophilic surface: 156.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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: no related molecules available.