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PUBCHEM-ZINC06191275

 MMsINC code: MMs03591470
Type: Neutral
Formula: C25H19N6S+
SMILES:   s1c2CCCCc2c2c3[n+]([nH]c(n3)-c3cc(nc4c3cccc4)-c3ncccc3)cnc12
InChI:   InChI=1/C25H18N6S/c1-3-9-18-15(7-1)17(13-20(28-18)19-10-5-6-12-26-19)23-29-24-22-16-8-2-4-11-21(16)32-25(22)27-14-31(24)30-23/h1,3,5-7,9-10,12-14H,2,4,8,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.535 g/mol  logS: -8.9994  SlogP: 4.91404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00725431  Sterimol/B1: 2.95516  Sterimol/B2: 2.96517  Sterimol/B3: 3.35063
  Sterimol/B4: 9.66472  Sterimol/L: 19.1279 
 
 Surface and Volume Properties
  Accessible surface: 668.512  Positive charged surface: 422.921  Negative charged surface: 235.293  Volume: 403.875
  Hydrophobic surface: 551.606  Hydrophilic surface: 116.906
 
 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.