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CHEMBRIDGE-ZINC00853374

 MMsINC code: MMs00644803
Type: Neutral
Formula: C18H17N3O3S
SMILES:   S(CC(=O)c1cc(OC)c(OC)cc1)c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C18H17N3O3S/c1-23-15-9-8-13(10-16(15)24-2)14(22)11-25-18-19-17(20-21-18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=98.1213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -6.49219  SlogP: 3.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00523305  Sterimol/B1: 2.21419  Sterimol/B2: 2.37632  Sterimol/B3: 2.38501
  Sterimol/B4: 9.29143  Sterimol/L: 18.7508 
 
 Surface and Volume Properties
  Accessible surface: 631.252  Positive charged surface: 405.641  Negative charged surface: 225.61  Volume: 327.125
  Hydrophobic surface: 464.413  Hydrophilic surface: 166.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.