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ASINEX-ZINC00445334

 MMsINC code: MMs00135088
Type: Neutral
Formula: C17H10N4S
SMILES:   s1cccc1-c1nn(cc1C=C(C#N)C#N)-c1ccccc1
InChI:   InChI=1/C17H10N4S/c18-10-13(11-19)9-14-12-21(15-5-2-1-3-6-15)20-17(14)16-7-4-8-22-16/h1-9,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.361 g/mol  logS: -4.80023  SlogP: 4.03137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129242  Sterimol/B1: 2.50555  Sterimol/B2: 3.05949  Sterimol/B3: 4.29348
  Sterimol/B4: 8.06189  Sterimol/L: 15.0298 
 
 Surface and Volume Properties
  Accessible surface: 537.252  Positive charged surface: 229.268  Negative charged surface: 307.984  Volume: 284
  Hydrophobic surface: 373.144  Hydrophilic surface: 164.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.