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PUBCHEM-ZINC00124506

 MMsINC code: MMs02634095
Type: Neutral
Formula: C17H20N4OS
SMILES:   S(C)c1nc(nc(N)c1C#N)COc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H20N4OS/c1-17(2,3)11-5-7-12(8-6-11)22-10-14-20-15(19)13(9-18)16(21-14)23-4/h5-8H,10H2,1-4H3,(H2,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.44 g/mol  logS: -5.67315  SlogP: 3.79528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590305  Sterimol/B1: 3.21549  Sterimol/B2: 4.22108  Sterimol/B3: 4.64983
  Sterimol/B4: 6.30466  Sterimol/L: 18.1056 
 
 Surface and Volume Properties
  Accessible surface: 607.132  Positive charged surface: 366.845  Negative charged surface: 240.287  Volume: 321.875
  Hydrophobic surface: 344.166  Hydrophilic surface: 262.966
 
 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.