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ENAMINE-ZINC02652836

 MMsINC code: MMs01276599
Type: Neutral
Formula: C17H15N3O3S
SMILES:   s1cc(nc1C)CC(=O)n1ncc(c1)C(=O)c1cc(ccc1O)C
InChI:   InChI=1/C17H15N3O3S/c1-10-3-4-15(21)14(5-10)17(23)12-7-18-20(8-12)16(22)6-13-9-24-11(2)19-13/h3-5,7-9,21H,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=90.9273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.391 g/mol  logS: -3.13123  SlogP: 2.77591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438266  Sterimol/B1: 2.95143  Sterimol/B2: 3.46785  Sterimol/B3: 4.06449
  Sterimol/B4: 6.15177  Sterimol/L: 19.1273 
 
 Surface and Volume Properties
  Accessible surface: 597.464  Positive charged surface: 331.619  Negative charged surface: 265.845  Volume: 307.375
  Hydrophobic surface: 454.57  Hydrophilic surface: 142.894
 
 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.