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CHEMDIV-ZINC04911831

 MMsINC code: MMs00965091
Type: Tautomer
Formula: C20H22N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)N1CCC(CC1)C)c1nc2-c(n1)c[nH]cc2
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/h2-6,9,12,14,21H,7-8,10-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -5.24699  SlogP: 4.3403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272302  Sterimol/B1: 2.49283  Sterimol/B2: 3.29268  Sterimol/B3: 3.67302
  Sterimol/B4: 6.60164  Sterimol/L: 21.5097 
 
 Surface and Volume Properties
  Accessible surface: 650.654  Positive charged surface: 403.118  Negative charged surface: 247.536  Volume: 353.5
  Hydrophobic surface: 502.831  Hydrophilic surface: 147.823
 
 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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Parent related molecule:


MMs00965090
CHEMDIV-ZINC04911831