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ASINEX-ZINC00801761

 MMsINC code: MMs00170564
Type: Neutral
Formula: C20H18N4O2S
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)CCN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C20H18N4O2S/c21-11-15-13-5-2-4-8-17(13)27-19(15)23-18(25)9-10-24-12-22-16-7-3-1-6-14(16)20(24)26/h1,3,6-7,12H,2,4-5,8-10H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -5.26484  SlogP: 3.64292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038403  Sterimol/B1: 2.7006  Sterimol/B2: 4.41105  Sterimol/B3: 5.25305
  Sterimol/B4: 5.42388  Sterimol/L: 20.5573 
 
 Surface and Volume Properties
  Accessible surface: 635.141  Positive charged surface: 399.879  Negative charged surface: 235.263  Volume: 347.875
  Hydrophobic surface: 467.483  Hydrophilic surface: 167.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.