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IBS-ZINC00503875

 MMsINC code: MMs01742169
Type: Neutral
Formula: C18H17N4S+
SMILES:   s1c2c(CCCCC2)c(C#N)c1\N=C\c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C18H16N4S/c19-10-13-12-6-2-1-3-9-16(12)23-18(13)20-11-17-21-14-7-4-5-8-15(14)22-17/h4-5,7-8,11H,1-3,6,9H2,(H,21,22)/p+1/b20-11+

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Potential Energy
Epot(MMFF94)=48.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -5.45672  SlogP: 3.93462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525905  Sterimol/B1: 3.34205  Sterimol/B2: 4.29232  Sterimol/B3: 4.60191
  Sterimol/B4: 5.12219  Sterimol/L: 18.156 
 
 Surface and Volume Properties
  Accessible surface: 577.359  Positive charged surface: 379.55  Negative charged surface: 197.809  Volume: 308.875
  Hydrophobic surface: 419.12  Hydrophilic surface: 158.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs01742170
IBS-ZINC00503875