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ASINEX-ZINC00196410

 MMsINC code: MMs00090182
Type: Neutral
Formula: C18H20N4S+2
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1[nH+]c2c(n1CCC)cccc2
InChI:   InChI=1/C18H18N4S/c1-2-11-22-16-10-6-5-9-15(16)21-18(22)23-12-17-19-13-7-3-4-8-14(13)20-17/h3-10H,2,11-12H2,1H3,(H,19,20)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -5.82135  SlogP: 3.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273487  Sterimol/B1: 2.02737  Sterimol/B2: 2.76989  Sterimol/B3: 3.32359
  Sterimol/B4: 8.94163  Sterimol/L: 17.7634 
 
 Surface and Volume Properties
  Accessible surface: 597.037  Positive charged surface: 390.489  Negative charged surface: 206.548  Volume: 321.625
  Hydrophobic surface: 429.874  Hydrophilic surface: 167.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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: 1
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Ions/Tautomers related molecules


MMs00090183
ASINEX-ZINC00196410