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PUBCHEM-ZINC06191276

 MMsINC code: MMs03591471
Type: Neutral
Formula: C25H19N6S+
SMILES:   s1c2CCCCc2c2c3[n+]([nH]c(n3)-c3cc(nc4c3cccc4)-c3cccnc3)cnc12
InChI:   InChI=1/C25H18N6S/c1-3-9-19-16(7-1)18(12-20(28-19)15-6-5-11-26-13-15)23-29-24-22-17-8-2-4-10-21(17)32-25(22)27-14-31(24)30-23/h1,3,5-7,9,11-14H,2,4,8,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.535 g/mol  logS: -9.0306  SlogP: 4.91404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00741391  Sterimol/B1: 2.9511  Sterimol/B2: 2.96974  Sterimol/B3: 3.33928
  Sterimol/B4: 9.65406  Sterimol/L: 19.0965 
 
 Surface and Volume Properties
  Accessible surface: 659.677  Positive charged surface: 420.319  Negative charged surface: 223.524  Volume: 403.875
  Hydrophobic surface: 542.788  Hydrophilic surface: 116.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.