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IFLAB-ZINC02704466

 MMsINC code: MMs01996661
Type: Tautomer
Formula: C20H17N3O4S
SMILES:   s1c(/C(/O)=C/2\C(N(Cc3occc3)C(=O)C\2=O)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/h3-9,16,24H,10H2,1-2H3/b17-15+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=106.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -3.45216  SlogP: 3.73174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185511  Sterimol/B1: 2.26582  Sterimol/B2: 4.34215  Sterimol/B3: 6.00536
  Sterimol/B4: 6.46604  Sterimol/L: 15.418 
 
 Surface and Volume Properties
  Accessible surface: 589.815  Positive charged surface: 337.957  Negative charged surface: 251.858  Volume: 349.125
  Hydrophobic surface: 465.889  Hydrophilic surface: 123.926
 
 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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Parent related molecule:


MMs01996658
IFLAB-ZINC02704466