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CHEMDIV-ZINC04911831

 MMsINC code: MMs00965090
Type: Neutral
Formula: C20H22N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)N1CCC(CC1)C)c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C20H22N4OS/c1-14-7-10-24(11-8-14)19(25)16-4-2-15(3-5-16)13-26-20-22-17-6-9-21-12-18(17)23-20/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -5.24699  SlogP: 4.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287582  Sterimol/B1: 2.4862  Sterimol/B2: 3.36023  Sterimol/B3: 3.64414
  Sterimol/B4: 6.57036  Sterimol/L: 21.4237 
 
 Surface and Volume Properties
  Accessible surface: 650.716  Positive charged surface: 451.684  Negative charged surface: 199.032  Volume: 351.25
  Hydrophobic surface: 490.639  Hydrophilic surface: 160.077
 
 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: 1
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Ions/Tautomers related molecules


MMs00965091
CHEMDIV-ZINC04911831