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PUBCHEM-ZINC05964237

 MMsINC code: MMs03464628
Type: Neutral
Formula: C20H26ClNO4S
SMILES:   Clc1ccc(NC(=O)C=2SCCOC=2C)cc1C(OC(C(C)C)C(C)C)=O
InChI:   InChI=1/C20H26ClNO4S/c1-11(2)17(12(3)4)26-20(24)15-10-14(6-7-16(15)21)22-19(23)18-13(5)25-8-9-27-18/h6-7,10-12,17H,8-9H2,1-5H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.95 g/mol  logS: -5.97035  SlogP: 5.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947037  Sterimol/B1: 2.63056  Sterimol/B2: 3.46224  Sterimol/B3: 5.53969
  Sterimol/B4: 8.53754  Sterimol/L: 16.5641 
 
 Surface and Volume Properties
  Accessible surface: 660.835  Positive charged surface: 407.732  Negative charged surface: 253.103  Volume: 381
  Hydrophobic surface: 514.124  Hydrophilic surface: 146.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.