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ASINEX-ZINC01360147

 MMsINC code: MMs00246015
Type: Neutral
Formula: C20H18N4OS
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1nc2c(cc1C#N)cc(cc2)C
InChI:   InChI=1/C20H18N4OS/c1-14-4-5-17-15(11-14)12-16(13-21)19(22-17)23-6-8-24(9-7-23)20(25)18-3-2-10-26-18/h2-5,10-12H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -4.82693  SlogP: 3.4388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669719  Sterimol/B1: 3.48761  Sterimol/B2: 3.74349  Sterimol/B3: 3.92159
  Sterimol/B4: 7.40692  Sterimol/L: 18.2238 
 
 Surface and Volume Properties
  Accessible surface: 615.344  Positive charged surface: 353.876  Negative charged surface: 255.998  Volume: 342.625
  Hydrophobic surface: 493.884  Hydrophilic surface: 121.46
 
 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.