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CHEMDIV-ZINC06887454

 MMsINC code: MMs01053870
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C)c1cc2-c3n(cnc3C(Oc2cc1)=O)C
InChI:   InChI=1/C19H17N3O4S/c1-11-4-5-12(2)15(8-11)21-27(24,25)13-6-7-16-14(9-13)18-17(19(23)26-16)20-10-22(18)3/h4-10,21H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -5.60774  SlogP: 3.39654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215982  Sterimol/B1: 2.32939  Sterimol/B2: 4.04576  Sterimol/B3: 4.89154
  Sterimol/B4: 9.0401  Sterimol/L: 13.6543 
 
 Surface and Volume Properties
  Accessible surface: 553.36  Positive charged surface: 307.216  Negative charged surface: 246.144  Volume: 331.75
  Hydrophobic surface: 385.886  Hydrophilic surface: 167.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.