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CHEMBLOCK-ZINC01083556

 MMsINC code: MMs00515582
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(Cc1oc2c(c1C(OCC)=O)c(CN(C)C)c(O)cc2)c1ncccc1
InChI:   InChI=1/C20H22N2O4S/c1-4-25-20(24)19-16(12-27-17-7-5-6-10-21-17)26-15-9-8-14(23)13(18(15)19)11-22(2)3/h5-10,23H,4,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.04399  SlogP: 4.5968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759475  Sterimol/B1: 2.49241  Sterimol/B2: 3.59905  Sterimol/B3: 4.43206
  Sterimol/B4: 10.0604  Sterimol/L: 16.6684 
 
 Surface and Volume Properties
  Accessible surface: 636.2  Positive charged surface: 433.367  Negative charged surface: 197.92  Volume: 363.5
  Hydrophobic surface: 493.444  Hydrophilic surface: 142.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00515583
CHEMBLOCK-ZINC01083556