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IBS-ZINC05184841

 MMsINC code: MMs01928212
Type: Neutral
Formula: C18H16N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1ncnc2c1oc1c2cccc1
InChI:   InChI=1/C18H16N4O3S/c19-26(23,24)13-7-5-12(6-8-13)9-10-20-18-17-16(21-11-22-18)14-3-1-2-4-15(14)25-17/h1-8,11H,9-10H2,(H2,19,23,24)(H,20,21,22)

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Potential Energy
Epot(MMFF94)=38.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.417 g/mol  logS: -5.71225  SlogP: 2.67797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265754  Sterimol/B1: 3.61764  Sterimol/B2: 3.61873  Sterimol/B3: 4.29756
  Sterimol/B4: 5.4151  Sterimol/L: 20.7772 
 
 Surface and Volume Properties
  Accessible surface: 620.068  Positive charged surface: 370.077  Negative charged surface: 244.147  Volume: 323.125
  Hydrophobic surface: 388.687  Hydrophilic surface: 231.381
 
 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


MMs01928213
IBS-ZINC05184841