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PUBCHEM-ZINC02938797

 MMsINC code: MMs02962995
Type: Neutral
Formula: C24H29ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NC(CC(=O)NCCC=2CCCCC=2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C24H29ClN2O4S/c1-31-21-11-7-19(8-12-21)23(27-32(29,30)22-13-9-20(25)10-14-22)17-24(28)26-16-15-18-5-3-2-4-6-18/h5,7-14,23,27H,2-4,6,15-17H2,1H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.025 g/mol  logS: -5.79727  SlogP: 4.8605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580409  Sterimol/B1: 2.20158  Sterimol/B2: 3.46142  Sterimol/B3: 4.68171
  Sterimol/B4: 7.95743  Sterimol/L: 20.7845 
 
 Surface and Volume Properties
  Accessible surface: 755.035  Positive charged surface: 487.285  Negative charged surface: 267.75  Volume: 439.75
  Hydrophobic surface: 629.83  Hydrophilic surface: 125.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.