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IFLAB-ZINC04376841

 MMsINC code: MMs02050472
Type: Neutral
Formula: C19H17N5O3S
SMILES:   S(CC(=O)NCc1cc(OC)ccc1)c1n2N=C(C=Cc2nn1)c1occc1
InChI:   InChI=1/C19H17N5O3S/c1-26-14-5-2-4-13(10-14)11-20-18(25)12-28-19-22-21-17-8-7-15(23-24(17)19)16-6-3-9-27-16/h2-10H,11-12H2,1H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=86.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.443 g/mol  logS: -6.00893  SlogP: 2.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265506  Sterimol/B1: 2.45247  Sterimol/B2: 4.59001  Sterimol/B3: 5.76976
  Sterimol/B4: 5.81234  Sterimol/L: 22.6159 
 
 Surface and Volume Properties
  Accessible surface: 686.272  Positive charged surface: 391.304  Negative charged surface: 294.968  Volume: 356.25
  Hydrophobic surface: 514.024  Hydrophilic surface: 172.248
 
 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.