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CHEMDIV-ZINC02314906

 MMsINC code: MMs00873725
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)C=1C(=O)N(c2c(cccc2)C=1O)CCCCC
InChI:   InChI=1/C21H21N3O4S/c1-2-3-8-13-24-16-11-6-4-9-14(16)19(25)18(21(24)26)20-22-15-10-5-7-12-17(15)29(27,28)23-20/h4-7,9-12,25H,2-3,8,13H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=37.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.84494  SlogP: 3.5146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911302  Sterimol/B1: 2.22459  Sterimol/B2: 3.66797  Sterimol/B3: 5.48185
  Sterimol/B4: 10.3744  Sterimol/L: 17.5299 
 
 Surface and Volume Properties
  Accessible surface: 654.144  Positive charged surface: 379.728  Negative charged surface: 274.416  Volume: 369.375
  Hydrophobic surface: 484.758  Hydrophilic surface: 169.386
 
 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.