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ENAMINE-ZINC03369756

 MMsINC code: MMs01401047
Type: Neutral
Formula: C15H11N3O3S
SMILES:   s1ccc(C(=O)N)c1NC(=O)c1cc(O)nc2c1cccc2
InChI:   InChI=1/C15H11N3O3S/c16-13(20)9-5-6-22-15(9)18-14(21)10-7-12(19)17-11-4-2-1-3-8(10)11/h1-7H,(H2,16,20)(H,17,19)(H,18,21)

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Potential Energy
Epot(MMFF94)=64.2657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.337 g/mol  logS: -4.10985  SlogP: 2.3531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00165518  Sterimol/B1: 2.097  Sterimol/B2: 2.40018  Sterimol/B3: 2.82659
  Sterimol/B4: 7.73951  Sterimol/L: 14.8787 
 
 Surface and Volume Properties
  Accessible surface: 503.878  Positive charged surface: 256.506  Negative charged surface: 241.836  Volume: 266.375
  Hydrophobic surface: 301.453  Hydrophilic surface: 202.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.