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IFLAB-ZINC04338382

 MMsINC code: MMs02043399
Type: Neutral
Formula: C18H15N5O3S
SMILES:   s1ccc(C)c1-c1nc(c2NC(=O)N(c2n1)c1ccccc1OC)C(=O)N
InChI:   InChI=1/C18H15N5O3S/c1-9-7-8-27-14(9)16-20-12(15(19)24)13-17(22-16)23(18(25)21-13)10-5-3-4-6-11(10)26-2/h3-8H,1-2H3,(H2,19,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=114.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.416 g/mol  logS: -5.46264  SlogP: 3.30462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141756  Sterimol/B1: 4.77993  Sterimol/B2: 4.99709  Sterimol/B3: 5.89777
  Sterimol/B4: 6.74893  Sterimol/L: 14.249 
 
 Surface and Volume Properties
  Accessible surface: 609.565  Positive charged surface: 357.682  Negative charged surface: 251.883  Volume: 330.25
  Hydrophobic surface: 424.923  Hydrophilic surface: 184.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.