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PUBCHEM-ZINC05828909

 MMsINC code: MMs03404263
Type: Neutral
Formula: C22H18N5S2+
SMILES:   s1c2c(nc[n+]3c2[nH]nc3SCC=C)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C22H17N5S2/c1-2-11-28-22-26-25-20-19-18(23-12-27(20)22)16-14-9-6-10-15(14)17(24-21(16)29-19)13-7-4-3-5-8-13/h2-5,7-8,12H,1,6,9-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.553 g/mol  logS: -9.65001  SlogP: 4.74004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01483  Sterimol/B1: 2.36987  Sterimol/B2: 3.88032  Sterimol/B3: 5.01487
  Sterimol/B4: 5.24006  Sterimol/L: 22.159 
 
 Surface and Volume Properties
  Accessible surface: 674.742  Positive charged surface: 394.299  Negative charged surface: 270.812  Volume: 380.625
  Hydrophobic surface: 461.361  Hydrophilic surface: 213.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.