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PUBCHEM-ZINC04782005

 MMsINC code: MMs03170838
Type: Neutral
Formula: C22H25N5OS
SMILES:   s1nc(nc1N1CCCC1C(=O)NCCc1ncccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C22H25N5OS/c1-16-7-9-17(10-8-16)15-20-25-22(29-26-20)27-14-4-6-19(27)21(28)24-13-11-18-5-2-3-12-23-18/h2-3,5,7-10,12,19H,4,6,11,13-15H2,1H3,(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -4.80827  SlogP: 3.15996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561456  Sterimol/B1: 2.11911  Sterimol/B2: 3.16812  Sterimol/B3: 4.8362
  Sterimol/B4: 10.9913  Sterimol/L: 19.1883 
 
 Surface and Volume Properties
  Accessible surface: 738.722  Positive charged surface: 518.804  Negative charged surface: 219.918  Volume: 393.5
  Hydrophobic surface: 653.534  Hydrophilic surface: 85.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.