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IFLAB-ZINC05143722

 MMsINC code: MMs02070312
Type: Neutral
Formula: C16H11N5O3S
SMILES:   s1cccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1ccc(O)cc1
InChI:   InChI=1/C16H11N5O3S/c17-13(23)11-12-15(21(16(24)19-12)10-2-1-7-25-10)20-14(18-11)8-3-5-9(22)6-4-8/h1-7,22H,(H2,17,23)(H,19,24)

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Potential Energy
Epot(MMFF94)=76.7353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.362 g/mol  logS: -5.2323  SlogP: 2.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00159404  Sterimol/B1: 2.1536  Sterimol/B2: 2.2164  Sterimol/B3: 3.40196
  Sterimol/B4: 9.33828  Sterimol/L: 14.7034 
 
 Surface and Volume Properties
  Accessible surface: 542.621  Positive charged surface: 286.523  Negative charged surface: 250.563  Volume: 293.375
  Hydrophobic surface: 297.656  Hydrophilic surface: 244.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.