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CHEMDIV-ZINC02464811

 MMsINC code: MMs00877896
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(NC(=O)C=C2C(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C21H21N3O4S/c25-20-13-18(21(26)22-14-15-6-2-1-3-7-15)17-12-16(8-9-19(17)23-20)29(27,28)24-10-4-5-11-24/h1-3,6-9,12-13H,4-5,10-11,14H2,(H,22,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -4.63119  SlogP: 2.3894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072034  Sterimol/B1: 3.3304  Sterimol/B2: 4.01172  Sterimol/B3: 4.89186
  Sterimol/B4: 7.56809  Sterimol/L: 17.9051 
 
 Surface and Volume Properties
  Accessible surface: 667.037  Positive charged surface: 393.613  Negative charged surface: 273.425  Volume: 369.25
  Hydrophobic surface: 497.816  Hydrophilic surface: 169.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.