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CHEMDIV-ZINC06752378

 MMsINC code: MMs01015581
Type: Tautomer
Formula: C19H22N4OS
SMILES:   S(C(CC)C(=O)Nc1c(cccc1C)CC)c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C19H22N4OS/c1-4-13-8-6-7-12(3)17(13)23-18(24)16(5-2)25-19-21-14-9-10-20-11-15(14)22-19/h6-11,16,20H,4-5H2,1-3H3,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.53115  SlogP: 4.28969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830138  Sterimol/B1: 3.55689  Sterimol/B2: 3.61445  Sterimol/B3: 6.31719
  Sterimol/B4: 6.57232  Sterimol/L: 15.5038 
 
 Surface and Volume Properties
  Accessible surface: 597.926  Positive charged surface: 358.602  Negative charged surface: 239.324  Volume: 344.25
  Hydrophobic surface: 461.027  Hydrophilic surface: 136.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01015580
CHEMDIV-ZINC06752378