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IFLAB-ZINC04275317

 MMsINC code: MMs02034102
Type: Neutral
Formula: C17H11N3O3S2
SMILES:   s1c2c(nc1C(=O)Nc1sc3cc(ccc3n1)C(OC)=O)cccc2
InChI:   InChI=1/C17H11N3O3S2/c1-23-16(22)9-6-7-11-13(8-9)25-17(19-11)20-14(21)15-18-10-4-2-3-5-12(10)24-15/h2-8H,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=76.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -5.54038  SlogP: 3.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00131802  Sterimol/B1: 2.37424  Sterimol/B2: 2.37576  Sterimol/B3: 3.66401
  Sterimol/B4: 4.7795  Sterimol/L: 21.3819 
 
 Surface and Volume Properties
  Accessible surface: 607.459  Positive charged surface: 328.976  Negative charged surface: 278.483  Volume: 311.75
  Hydrophobic surface: 456.607  Hydrophilic surface: 150.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.