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PUBCHEM-ZINC02170305

 MMsINC code: MMs02879804
Type: Neutral
Formula: C23H25N2S2+
SMILES:   s1c2c([n+](CCC)c1\C=C\C=C/1\Sc3c(N\1CCC)cccc3)cccc2
InChI:   InChI=1/C23H25N2S2/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23/h5-15H,3-4,16-17H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.599 g/mol  logS: -6.23238  SlogP: 6.7421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392522  Sterimol/B1: 2.16672  Sterimol/B2: 3.07858  Sterimol/B3: 3.61094
  Sterimol/B4: 9.24873  Sterimol/L: 18.5221 
 
 Surface and Volume Properties
  Accessible surface: 650.362  Positive charged surface: 380.609  Negative charged surface: 269.753  Volume: 387.75
  Hydrophobic surface: 534.233  Hydrophilic surface: 116.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.