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IFLAB-ZINC02704466

 MMsINC code: MMs01996658
Type: Neutral
Formula: C20H17N3O4S
SMILES:   s1c(C(=O)C=2C(N(Cc3occc3)C(=O)C=2O)c2cccnc2)c(nc1C)C
InChI:   InChI=1/C20H17N3O4S/c1-11-19(28-12(2)22-11)17(24)15-16(13-5-3-7-21-9-13)23(20(26)18(15)25)10-14-6-4-8-27-14/h3-9,16,25H,10H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=73.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -3.45216  SlogP: 3.88834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188168  Sterimol/B1: 2.25559  Sterimol/B2: 4.33375  Sterimol/B3: 6.50426
  Sterimol/B4: 6.62397  Sterimol/L: 16.1237 
 
 Surface and Volume Properties
  Accessible surface: 605.698  Positive charged surface: 354.537  Negative charged surface: 251.161  Volume: 350.875
  Hydrophobic surface: 464.667  Hydrophilic surface: 141.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01996659
IFLAB-ZINC02704466


MMs01996660
IFLAB-ZINC02704466


MMs01996661
IFLAB-ZINC02704466


MMs01996662
IFLAB-ZINC02704466