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PUBCHEM-ZINC05809539

 MMsINC code: MMs03394294
Type: Neutral
Formula: C23H23N4S2+
SMILES:   s1c2c([n+](CC)c1\C=C\C=C/1\Sc3c(N\1CC)ccc1c3n(nc1)C)cccc2
InChI:   InChI=1/C23H23N4S2/c1-4-26-17-9-6-7-10-19(17)28-20(26)11-8-12-21-27(5-2)18-14-13-16-15-24-25(3)22(16)23(18)29-21/h6-15H,4-5H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.597 g/mol  logS: -6.00557  SlogP: 6.2078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167646  Sterimol/B1: 2.12949  Sterimol/B2: 2.50694  Sterimol/B3: 3.34732
  Sterimol/B4: 7.91023  Sterimol/L: 19.843 
 
 Surface and Volume Properties
  Accessible surface: 667.433  Positive charged surface: 421.904  Negative charged surface: 240.603  Volume: 400.125
  Hydrophobic surface: 541.744  Hydrophilic surface: 125.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.