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CHEMDIV-ZINC01862115

 MMsINC code: MMs00869000
Type: Neutral
Formula: C21H20ClNO3S
SMILES:   Clc1cc2c(NC(=O)C(SCCOC(=O)C(C)C)=C2c2ccccc2)cc1
InChI:   InChI=1/C21H20ClNO3S/c1-13(2)21(25)26-10-11-27-19-18(14-6-4-3-5-7-14)16-12-15(22)8-9-17(16)23-20(19)24/h3-9,12-13H,10-11H2,1-2H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.914 g/mol  logS: -6.60347  SlogP: 4.80119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592884  Sterimol/B1: 3.04838  Sterimol/B2: 3.87668  Sterimol/B3: 4.49167
  Sterimol/B4: 8.42528  Sterimol/L: 18.9414 
 
 Surface and Volume Properties
  Accessible surface: 678.731  Positive charged surface: 387.588  Negative charged surface: 291.142  Volume: 368.25
  Hydrophobic surface: 529.441  Hydrophilic surface: 149.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.