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ENAMINE-ZINC03456279

 MMsINC code: MMs01454198
Type: Neutral
Formula: C19H20N5S+
SMILES:   s1c2ncnc(NC(C)c3ccc(-n4cc[nH+]c4)cc3)c2c(C)c1C
InChI:   InChI=1/C19H19N5S/c1-12-14(3)25-19-17(12)18(21-10-22-19)23-13(2)15-4-6-16(7-5-15)24-9-8-20-11-24/h4-11,13H,1-3H3,(H,21,22,23)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.47 g/mol  logS: -5.52706  SlogP: 4.18154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136177  Sterimol/B1: 3.36672  Sterimol/B2: 3.60086  Sterimol/B3: 5.33493
  Sterimol/B4: 6.69122  Sterimol/L: 16.796 
 
 Surface and Volume Properties
  Accessible surface: 617.205  Positive charged surface: 427.335  Negative charged surface: 184.318  Volume: 345
  Hydrophobic surface: 417.979  Hydrophilic surface: 199.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01454199
ENAMINE-ZINC03456279