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IBS-ZINC00532104

 MMsINC code: MMs01748137
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(\C(=C/c1ccccc1OC(C)C)\C(O)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C15H17N3O3S/c1-9(2)21-12-7-5-4-6-11(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)=93.8372 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: 0.0759522  Sterimol/B1: 2.7618  Sterimol/B2: 4.19777  Sterimol/B3: 5.1577
  Sterimol/B4: 5.83457  Sterimol/L: 15.7035 
 
 Surface and Volume Properties
  Accessible surface: 558.591  Positive charged surface: 351.249  Negative charged surface: 207.342  Volume: 293.875
  Hydrophobic surface: 372.059  Hydrophilic surface: 186.532
 
 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


MMs01748138
IBS-ZINC00532104