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PUBCHEM-ZINC02722271

 MMsINC code: MMs02912110
Type: Neutral
Formula: C23H25ClN2O3S
SMILES:   Clc1ccc(cc1)Cn1cc(S(=O)(=O)CC(=O)N2CCCCCC2)c2c1cccc2
InChI:   InChI=1/C23H25ClN2O3S/c24-19-11-9-18(10-12-19)15-26-16-22(20-7-3-4-8-21(20)26)30(28,29)17-23(27)25-13-5-1-2-6-14-25/h3-4,7-12,16H,1-2,5-6,13-15,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.983 g/mol  logS: -5.23417  SlogP: 4.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134824  Sterimol/B1: 2.21047  Sterimol/B2: 4.00607  Sterimol/B3: 5.99069
  Sterimol/B4: 9.34282  Sterimol/L: 16.3555 
 
 Surface and Volume Properties
  Accessible surface: 694.495  Positive charged surface: 378.33  Negative charged surface: 311.449  Volume: 407.625
  Hydrophobic surface: 594.834  Hydrophilic surface: 99.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.