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ASINEX-ZINC01329613

 MMsINC code: MMs00236741
Type: Tautomer
Formula: C20H18N4S
SMILES:   S(Cc1cccnc1)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C20H18N4S/c1-13-8-17-18(9-14(13)2)24-20(23-17)16-5-6-19(22-11-16)25-12-15-4-3-7-21-10-15/h3-11H,12H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.458 g/mol  logS: -6.02236  SlogP: 5.19544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167211  Sterimol/B1: 2.40013  Sterimol/B2: 3.48255  Sterimol/B3: 3.75575
  Sterimol/B4: 6.58058  Sterimol/L: 21.3147 
 
 Surface and Volume Properties
  Accessible surface: 628.943  Positive charged surface: 403.907  Negative charged surface: 225.036  Volume: 335.375
  Hydrophobic surface: 534.622  Hydrophilic surface: 94.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00236740
ASINEX-ZINC01329613