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PUBCHEM-ZINC00654850

 MMsINC code: MMs02721276
Type: Neutral
Formula: C21H19N5O4S
SMILES:   S(=O)(=O)(NCc1oc(cc1)\C=N\NC(=O)c1n2c(nc1C)C=CC=C2)c1ccccc1
InChI:   InChI=1/C21H19N5O4S/c1-15-20(26-12-6-5-9-19(26)24-15)21(27)25-22-13-16-10-11-17(30-16)14-23-31(28,29)18-7-3-2-4-8-18/h2-13,23H,14H2,1H3,(H,25,27)/b22-13+

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Potential Energy
Epot(MMFF94)=66.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.48 g/mol  logS: -4.74567  SlogP: 2.79082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500049  Sterimol/B1: 2.17858  Sterimol/B2: 3.73571  Sterimol/B3: 6.03687
  Sterimol/B4: 8.3132  Sterimol/L: 22.497 
 
 Surface and Volume Properties
  Accessible surface: 743.076  Positive charged surface: 392.617  Negative charged surface: 350.459  Volume: 386.5
  Hydrophobic surface: 551.574  Hydrophilic surface: 191.502
 
 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.