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NANOSIN-ZINC03098348

 MMsINC code: MMs02202588
Type: Neutral
Formula: C15H19N4S+
SMILES:   S(CCC[NH+](C)C)c1nc2[nH]c3c(c2cn1)cccc3
InChI:   InChI=1/C15H18N4S/c1-19(2)8-5-9-20-15-16-10-12-11-6-3-4-7-13(11)17-14(12)18-15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.411 g/mol  logS: -5.35979  SlogP: 1.7378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145259  Sterimol/B1: 2.43644  Sterimol/B2: 3.19345  Sterimol/B3: 3.64694
  Sterimol/B4: 4.91448  Sterimol/L: 19.1323 
 
 Surface and Volume Properties
  Accessible surface: 558.255  Positive charged surface: 405.72  Negative charged surface: 140.571  Volume: 286.5
  Hydrophobic surface: 407.856  Hydrophilic surface: 150.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02202589
NANOSIN-ZINC03098348