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PUBCHEM-ZINC06130183

 MMsINC code: MMs03551089
Type: Neutral
Formula: C22H27N4O2S+
SMILES:   s1cccc1C(=O)Nc1cc2[nH]c([n+](c2cc1)C)CCNC(=O)C1CCCCC1
InChI:   InChI=1/C22H26N4O2S/c1-26-18-10-9-16(24-22(28)19-8-5-13-29-19)14-17(18)25-20(26)11-12-23-21(27)15-6-3-2-4-7-15/h5,8-10,13-15H,2-4,6-7,11-12H2,1H3,(H2,23,24,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -5.3448  SlogP: 3.90437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239128  Sterimol/B1: 2.07494  Sterimol/B2: 3.50632  Sterimol/B3: 3.91165
  Sterimol/B4: 7.82112  Sterimol/L: 24.0288 
 
 Surface and Volume Properties
  Accessible surface: 717.32  Positive charged surface: 478.367  Negative charged surface: 238.954  Volume: 396.25
  Hydrophobic surface: 576.36  Hydrophilic surface: 140.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.