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PUBCHEM-ZINC06205351

 MMsINC code: MMs03613061
Type: Neutral
Formula: C19H20N4OS
SMILES:   s1cc(nc1NC(=O)c1ccc(N(CC)CC)cc1)-c1ncccc1
InChI:   InChI=1/C19H20N4OS/c1-3-23(4-2)15-10-8-14(9-11-15)18(24)22-19-21-17(13-25-19)16-7-5-6-12-20-16/h5-13H,3-4H2,1-2H3,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -4.51391  SlogP: 4.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163827  Sterimol/B1: 2.08934  Sterimol/B2: 2.53575  Sterimol/B3: 4.40587
  Sterimol/B4: 7.31928  Sterimol/L: 19.7456 
 
 Surface and Volume Properties
  Accessible surface: 624.125  Positive charged surface: 384.166  Negative charged surface: 239.959  Volume: 340.5
  Hydrophobic surface: 491.76  Hydrophilic surface: 132.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.