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IBS-ZINC00532104

 MMsINC code: MMs01748138
Type: Ionized
Formula: C15H16N3O3S-
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)/p-1/b13-8+

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Potential Energy
Epot(MMFF94)=47.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -4.89917  SlogP: 1.78342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815856  Sterimol/B1: 2.27876  Sterimol/B2: 4.62768  Sterimol/B3: 5.37085
  Sterimol/B4: 5.93587  Sterimol/L: 15.4766 
 
 Surface and Volume Properties
  Accessible surface: 541.189  Positive charged surface: 285.678  Negative charged surface: 255.511  Volume: 289
  Hydrophobic surface: 372.47  Hydrophilic surface: 168.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01748137
IBS-ZINC00532104