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CHEMBRIDGE-ZINC01052019

 MMsINC code: MMs00653266
Type: Neutral
Formula: C21H21N3O3S
SMILES:   s1c2c(CCCC2)c(C(=O)NCc2cccnc2)c1NC(=O)c1ccoc1C
InChI:   InChI=1/C21H21N3O3S/c1-13-15(8-10-27-13)19(25)24-21-18(16-6-2-3-7-17(16)28-21)20(26)23-12-14-5-4-9-22-11-14/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.97662  SlogP: 4.37196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100584  Sterimol/B1: 2.88752  Sterimol/B2: 5.16812  Sterimol/B3: 5.31236
  Sterimol/B4: 8.97191  Sterimol/L: 14.4478 
 
 Surface and Volume Properties
  Accessible surface: 664.515  Positive charged surface: 415.67  Negative charged surface: 248.845  Volume: 368.125
  Hydrophobic surface: 571.213  Hydrophilic surface: 93.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.