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PUBCHEM-ZINC04699406

 MMsINC code: MMs03159415
Type: Neutral
Formula: C18H18N4O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1N)COc1ccccc1
InChI:   InChI=1/C18H18N4O3S/c1-24-14-9-7-13(8-10-14)16(23)12-26-18-21-20-17(22(18)19)11-25-15-5-3-2-4-6-15/h2-10H,11-12,19H2,1H3

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Potential Energy
Epot(MMFF94)=95.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -5.38618  SlogP: 2.8209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250263  Sterimol/B1: 2.02805  Sterimol/B2: 2.9936  Sterimol/B3: 4.14095
  Sterimol/B4: 6.98829  Sterimol/L: 22.0572 
 
 Surface and Volume Properties
  Accessible surface: 660.962  Positive charged surface: 389.38  Negative charged surface: 271.583  Volume: 339.375
  Hydrophobic surface: 469.708  Hydrophilic surface: 191.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.