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PUBCHEM-ZINC01115751

 MMsINC code: MMs02772851
Type: Neutral
Formula: C24H29ClN2O4S
SMILES:   Clc1cc(C)c(OCC(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C24H29ClN2O4S/c1-17-14-20(25)23(15-22(17)31-16-24(28)26-19-10-3-2-4-11-19)32(29,30)27-13-7-9-18-8-5-6-12-21(18)27/h5-6,8,12,14-15,19H,2-4,7,9-11,13,16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.025 g/mol  logS: -6.09679  SlogP: 4.61759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762008  Sterimol/B1: 2.45179  Sterimol/B2: 2.48573  Sterimol/B3: 6.47408
  Sterimol/B4: 9.61083  Sterimol/L: 19.3118 
 
 Surface and Volume Properties
  Accessible surface: 725.456  Positive charged surface: 463.109  Negative charged surface: 262.346  Volume: 431
  Hydrophobic surface: 629.393  Hydrophilic surface: 96.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.