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ENAMINE-ZINC03345497

 MMsINC code: MMs01386026
Type: Ionized
Formula: C26H27N2O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC1=CC(Oc2c1cc(C)c(c2)C)=O)c1cc2c(cc
1)cccc2
InChI:   InChI=1/C26H26N2O4S/c1-18-13-24-22(16-26(29)32-25(24)14-19(18)2)17-27-9-11-28(12-10-27)33(30,31)23-8-7-20-5-3-4-6-21(20)15-23/h3-8,13-16H,9-12,17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.578 g/mol  logS: -7.33655  SlogP: 2.34844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129206  Sterimol/B1: 3.10408  Sterimol/B2: 4.27505  Sterimol/B3: 6.52901
  Sterimol/B4: 7.57405  Sterimol/L: 17.3582 
 
 Surface and Volume Properties
  Accessible surface: 715.669  Positive charged surface: 414.482  Negative charged surface: 295.303  Volume: 438.5
  Hydrophobic surface: 570.015  Hydrophilic surface: 145.654
 
 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:


MMs01386025
ENAMINE-ZINC03345497