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IFLAB-ZINC01094044

 MMsINC code: MMs01983185
Type: Neutral
Formula: C19H14N4O3S
SMILES:   s1cc(nc1NC(=O)c1cc(N2C(=O)CCC2=O)ccc1)-c1cccnc1
InChI:   InChI=1/C19H14N4O3S/c24-16-6-7-17(25)23(16)14-5-1-3-12(9-14)18(26)22-19-21-15(11-27-19)13-4-2-8-20-10-13/h1-5,8-11H,6-7H2,(H,21,22,26)

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Potential Energy
Epot(MMFF94)=88.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.412 g/mol  logS: -4.35937  SlogP: 3.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141487  Sterimol/B1: 2.56215  Sterimol/B2: 3.61295  Sterimol/B3: 3.93231
  Sterimol/B4: 7.08814  Sterimol/L: 20.5056 
 
 Surface and Volume Properties
  Accessible surface: 615.25  Positive charged surface: 346.479  Negative charged surface: 268.772  Volume: 333.25
  Hydrophobic surface: 460.505  Hydrophilic surface: 154.745
 
 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.