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IBS-ZINC06759121

 MMsINC code: MMs01969265
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1N1CCN(CC1)CCO
InChI:   InChI=1/C18H20N4O2S/c23-10-9-21-5-7-22(8-6-21)18-20-17(24)16(25-18)11-13-12-19-15-4-2-1-3-14(13)15/h1-4,11-12,19,23H,5-10H2/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -3.21353  SlogP: 1.7481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026349  Sterimol/B1: 2.78012  Sterimol/B2: 4.05545  Sterimol/B3: 4.71719
  Sterimol/B4: 5.46135  Sterimol/L: 18.8117 
 
 Surface and Volume Properties
  Accessible surface: 610.895  Positive charged surface: 402.834  Negative charged surface: 202.591  Volume: 331
  Hydrophobic surface: 413.257  Hydrophilic surface: 197.638
 
 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


MMs01969266
IBS-ZINC06759121