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CHEMDIV-ZINC06752373

 MMsINC code: MMs01015570
Type: Neutral
Formula: C19H22N4OS
SMILES:   S(C(CC)C(=O)Nc1c(cc(cc1C)C)C)c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C19H22N4OS/c1-5-16(25-19-21-14-6-7-20-10-15(14)22-19)18(24)23-17-12(3)8-11(2)9-13(17)4/h6-10,16H,5H2,1-4H3,(H,21,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.48985  SlogP: 4.39256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151256  Sterimol/B1: 2.52533  Sterimol/B2: 3.76539  Sterimol/B3: 4.6294
  Sterimol/B4: 10.6262  Sterimol/L: 15.0294 
 
 Surface and Volume Properties
  Accessible surface: 601.934  Positive charged surface: 399.941  Negative charged surface: 201.993  Volume: 344
  Hydrophobic surface: 474.359  Hydrophilic surface: 127.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01015571
CHEMDIV-ZINC06752373