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IBS-ZINC05397460

 MMsINC code: MMs01945571
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(\C(=C\c1ccc(OC(C)C)cc1)\C(O)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C15H17N3O3S/c1-9(2)21-12-6-4-11(5-7-12)8-13(14(19)20)22-15-16-10(3)17-18-15/h4-9H,1-3H3,(H,19,20)(H,16,17,18)/b13-8-

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Potential Energy
Epot(MMFF94)=92.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -4.63872  SlogP: 3.11812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950672  Sterimol/B1: 2.13583  Sterimol/B2: 2.89428  Sterimol/B3: 5.23206
  Sterimol/B4: 7.15434  Sterimol/L: 16.0417 
 
 Surface and Volume Properties
  Accessible surface: 573.512  Positive charged surface: 352.81  Negative charged surface: 220.701  Volume: 293.875
  Hydrophobic surface: 361.607  Hydrophilic surface: 211.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01945572
IBS-ZINC05397460