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PUBCHEM-ZINC00799989

MMsINC code: MMs02738428

Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccc(cc1)CNC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChI:   InChI=1/C20H23ClN2O4S/c1-27-18-8-10-19(11-9-18)28(25,26)23-12-2-3-16(14-23)20(24)22-13-15-4-6-17(21)7-5-15/h4-11,16H,2-3,12-14H2,1H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.33244  SlogP: 3.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113469  Sterimol/B1: 2.56208  Sterimol/B2: 3.7074  Sterimol/B3: 4.8345
  Sterimol/B4: 9.20643  Sterimol/L: 17.3938 
 
 Surface and Volume Properties
  Accessible surface: 677.376  Positive charged surface: 399.023  Negative charged surface: 278.353  Volume: 379.375
  Hydrophobic surface: 567.183  Hydrophilic surface: 110.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.