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ASINEX-ZINC00125968

 MMsINC code: MMs00079208
Type: Tautomer
Formula: C18H15N3S
SMILES:   S(Cc1nc2n(c1)C=CC=C2C)c1c2ncccc2ccc1
InChI:   InChI=1/C18H15N3S/c1-13-5-4-10-21-11-15(20-18(13)21)12-22-16-8-2-6-14-7-3-9-19-17(14)16/h2-11H,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.405 g/mol  logS: -4.16343  SlogP: 4.8776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793644  Sterimol/B1: 2.04366  Sterimol/B2: 4.40318  Sterimol/B3: 5.47193
  Sterimol/B4: 6.72408  Sterimol/L: 16.8619 
 
 Surface and Volume Properties
  Accessible surface: 563.438  Positive charged surface: 324.125  Negative charged surface: 233.778  Volume: 294.25
  Hydrophobic surface: 487.173  Hydrophilic surface: 76.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00079207
ASINEX-ZINC00125968