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CHEMDIV-ZINC06941453

 MMsINC code: MMs01066255
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(NC1CCCCCC1)c1cc2-c3n(cnc3C(Oc2cc1)=O)C
InChI:   InChI=1/C18H21N3O4S/c1-21-11-19-16-17(21)14-10-13(8-9-15(14)25-18(16)22)26(23,24)20-12-6-4-2-3-5-7-12/h8-12,20H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -5.13585  SlogP: 2.98  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131035  Sterimol/B1: 2.74225  Sterimol/B2: 4.04064  Sterimol/B3: 4.87869
  Sterimol/B4: 7.70346  Sterimol/L: 15.2485 
 
 Surface and Volume Properties
  Accessible surface: 573.673  Positive charged surface: 374.952  Negative charged surface: 198.722  Volume: 332.375
  Hydrophobic surface: 409.006  Hydrophilic surface: 164.667
 
 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.