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CHEMDIV-ZINC02922000

 MMsINC code: MMs00891501
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)C=1C(=O)N(c2c(cccc2)C=1O)CCC(C)C
InChI:   InChI=1/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.84494  SlogP: 3.3705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100908  Sterimol/B1: 2.56801  Sterimol/B2: 2.85759  Sterimol/B3: 6.40235
  Sterimol/B4: 9.49526  Sterimol/L: 16.3873 
 
 Surface and Volume Properties
  Accessible surface: 647.914  Positive charged surface: 370.57  Negative charged surface: 277.344  Volume: 369.25
  Hydrophobic surface: 464.17  Hydrophilic surface: 183.744
 
 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.