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NIH-ZINC04003958

 MMsINC code: MMs02526664
Type: Neutral
Formula: C20H18N4O2S
SMILES:   S1c2n(cc(n2)-c2ccc(OC)cc2)C(C)=C1C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C20H18N4O2S/c1-12-5-4-6-17(21-12)23-19(25)18-13(2)24-11-16(22-20(24)27-18)14-7-9-15(26-3)10-8-14/h4-11H,1-3H3,(H,21,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -5.51216  SlogP: 4.19502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00340512  Sterimol/B1: 2.06763  Sterimol/B2: 2.25142  Sterimol/B3: 2.67554
  Sterimol/B4: 6.56508  Sterimol/L: 22.0901 
 
 Surface and Volume Properties
  Accessible surface: 648.776  Positive charged surface: 390.862  Negative charged surface: 257.914  Volume: 351.875
  Hydrophobic surface: 550.07  Hydrophilic surface: 98.706
 
 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.