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ASINEX-ZINC03903772

 MMsINC code: MMs00294147
Type: Neutral
Formula: C17H12N5S+
SMILES:   s1cccc1-c1n[nH]cc1\C=C(\C#N)/c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C17H11N5S/c18-9-11(17-20-13-4-1-2-5-14(13)21-17)8-12-10-19-22-16(12)15-6-3-7-23-15/h1-8,10H,(H,19,22)(H,20,21)/p+1/b11-8+

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Potential Energy
Epot(MMFF94)=39.1342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.384 g/mol  logS: -4.70002  SlogP: 3.49778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288668  Sterimol/B1: 2.76413  Sterimol/B2: 3.58515  Sterimol/B3: 5.09738
  Sterimol/B4: 5.88339  Sterimol/L: 15.6198 
 
 Surface and Volume Properties
  Accessible surface: 555.405  Positive charged surface: 293.503  Negative charged surface: 261.902  Volume: 294.375
  Hydrophobic surface: 357.465  Hydrophilic surface: 197.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00294148
ASINEX-ZINC03903772