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ENAMINE-ZINC03570033

 MMsINC code: MMs01513385
Type: Neutral
Formula: C24H31N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CNC(=O)c1ccccc1OC)c1c(C)c(cc(C)c1C)
C
InChI:   InChI=1/C24H31N3O5S/c1-16-14-17(2)19(4)23(18(16)3)33(30,31)27-12-10-26(11-13-27)22(28)15-25-24(29)20-8-6-7-9-21(20)32-5/h6-9,14H,10-13,15H2,1-5H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.594 g/mol  logS: -4.77349  SlogP: 2.19178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624452  Sterimol/B1: 2.48949  Sterimol/B2: 3.53015  Sterimol/B3: 6.69116
  Sterimol/B4: 6.69185  Sterimol/L: 20.6782 
 
 Surface and Volume Properties
  Accessible surface: 747.345  Positive charged surface: 491.852  Negative charged surface: 255.493  Volume: 440.5
  Hydrophobic surface: 630.343  Hydrophilic surface: 117.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.