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CHEMBLOCK-ZINC04687029

 MMsINC code: MMs00569067
Type: Neutral
Formula: C21H20N2O4S
SMILES:   s1c(ccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C#CC(O)(C)C
InChI:   InChI=1/C21H20N2O4S/c1-21(2,27)10-9-14-7-8-18(28-14)19(24)23-17(20(25)26)11-13-12-22-16-6-4-3-5-15(13)16/h3-8,12,17,22,27H,11H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -4.95939  SlogP: 2.77748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770521  Sterimol/B1: 2.28934  Sterimol/B2: 4.49153  Sterimol/B3: 6.24362
  Sterimol/B4: 7.52564  Sterimol/L: 19.012 
 
 Surface and Volume Properties
  Accessible surface: 689.195  Positive charged surface: 377.036  Negative charged surface: 307.903  Volume: 371.125
  Hydrophobic surface: 445.212  Hydrophilic surface: 243.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00569068
CHEMBLOCK-ZINC04687029