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NCID-ZINC00328053

 MMsINC code: MMs02214001
Type: Neutral
Formula: C14H10N3S+
SMILES:   s1c2c(nc1-c1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C14H9N3S/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H,(H,15,16)/p+1

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Potential Energy
Epot(MMFF94)=41.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.321 g/mol  logS: -5.41024  SlogP: 3.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.08745e-08  Sterimol/B1: 2.18404  Sterimol/B2: 2.18596  Sterimol/B3: 3.20788
  Sterimol/B4: 4.80715  Sterimol/L: 15.6396 
 
 Surface and Volume Properties
  Accessible surface: 456.482  Positive charged surface: 255.098  Negative charged surface: 201.385  Volume: 233.875
  Hydrophobic surface: 362.288  Hydrophilic surface: 94.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02214002
NCID-ZINC00328053