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ENAMINE-ZINC03454070

 MMsINC code: MMs01452795
Type: Neutral
Formula: C24H25ClN2O5S
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NC2(CCS(=O)(=O)C2)C
)c1C
InChI:   InChI=1/C24H25ClN2O5S/c1-15-19(13-22(28)26-24(2)10-11-33(30,31)14-24)20-12-18(32-3)8-9-21(20)27(15)23(29)16-4-6-17(25)7-5-16/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.992 g/mol  logS: -5.81865  SlogP: 3.53609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746117  Sterimol/B1: 2.09315  Sterimol/B2: 4.07702  Sterimol/B3: 4.23636
  Sterimol/B4: 10.8629  Sterimol/L: 19.1239 
 
 Surface and Volume Properties
  Accessible surface: 742.193  Positive charged surface: 400.004  Negative charged surface: 339.43  Volume: 433.875
  Hydrophobic surface: 594.937  Hydrophilic surface: 147.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.