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NIH-ZINC04082971

 MMsINC code: MMs02530525
Type: Neutral
Formula: C15H12N2OS
SMILES:   s1c2c(cccc2)c(O)c1\C=N\Cc1ccncc1
InChI:   InChI=1/C15H12N2OS/c18-15-12-3-1-2-4-13(12)19-14(15)10-17-9-11-5-7-16-8-6-11/h1-8,10,18H,9H2/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.34 g/mol  logS: -3.28692  SlogP: 3.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654484  Sterimol/B1: 3.58954  Sterimol/B2: 4.21288  Sterimol/B3: 4.38251
  Sterimol/B4: 4.44599  Sterimol/L: 15.3203 
 
 Surface and Volume Properties
  Accessible surface: 512.852  Positive charged surface: 313.042  Negative charged surface: 194.275  Volume: 253
  Hydrophobic surface: 427.506  Hydrophilic surface: 85.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02530526
NIH-ZINC04082971