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ENAMINE-ZINC02661916

 MMsINC code: MMs01282760
Type: Ionized
Formula: C26H27N2O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC1=CC(Oc2c1ccc(C)c2C)=O)c1cc2c(cc1)
cccc2
InChI:   InChI=1/C26H26N2O4S/c1-18-7-10-24-22(16-25(29)32-26(24)19(18)2)17-27-11-13-28(14-12-27)33(30,31)23-9-8-20-5-3-4-6-21(20)15-23/h3-10,15-16H,11-14,17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.578 g/mol  logS: -7.0231  SlogP: 2.34844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117601  Sterimol/B1: 3.81702  Sterimol/B2: 4.78711  Sterimol/B3: 5.44127
  Sterimol/B4: 6.51814  Sterimol/L: 17.4277 
 
 Surface and Volume Properties
  Accessible surface: 708.149  Positive charged surface: 418.098  Negative charged surface: 284.552  Volume: 434.5
  Hydrophobic surface: 567.966  Hydrophilic surface: 140.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01282759
ENAMINE-ZINC02661916