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CHEMBLOCK-ZINC04593300

 MMsINC code: MMs00559799
Type: Neutral
Formula: C21H20ClNO4S
SMILES:   Clc1c2c(sc1C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1)cccc2
InChI:   InChI=1/C21H20ClNO4S/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(24)25)23-21(26)20-19(22)15-5-3-4-6-17(15)28-20/h3-10,16H,2,11-12H2,1H3,(H,23,26)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.913 g/mol  logS: -6.14367  SlogP: 5.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400339  Sterimol/B1: 2.30119  Sterimol/B2: 3.08053  Sterimol/B3: 4.17763
  Sterimol/B4: 10.3461  Sterimol/L: 19.3923 
 
 Surface and Volume Properties
  Accessible surface: 686.782  Positive charged surface: 367.987  Negative charged surface: 313.512  Volume: 374.375
  Hydrophobic surface: 549.183  Hydrophilic surface: 137.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00559800
CHEMBLOCK-ZINC04593300