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IBS-ZINC05531049

 MMsINC code: MMs01955125
Type: Neutral
Formula: C20H19N5OS
SMILES:   s1c2CCCCc2c2c1ncnc2N\N=C\c1c2c([nH]c1)cc(OC)cc2
InChI:   InChI=1/C20H19N5OS/c1-26-13-6-7-14-12(9-21-16(14)8-13)10-24-25-19-18-15-4-2-3-5-17(15)27-20(18)23-11-22-19/h6-11,21H,2-5H2,1H3,(H,22,23,25)/b24-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.472 g/mol  logS: -5.91505  SlogP: 4.50594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01147  Sterimol/B1: 2.85427  Sterimol/B2: 2.98833  Sterimol/B3: 3.47136
  Sterimol/B4: 7.88712  Sterimol/L: 18.189 
 
 Surface and Volume Properties
  Accessible surface: 635.867  Positive charged surface: 426.096  Negative charged surface: 197.721  Volume: 350.125
  Hydrophobic surface: 470.096  Hydrophilic surface: 165.771
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.