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ENAMINE-ZINC03292831

 MMsINC code: MMs01354187
Type: Tautomer
Formula: C26H37N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC(N(C)C)c1ccccc1)c1c(C)c(cc(C)c1C
)C
InChI:   InChI=1/C26H37N3O3S/c1-18-16-19(2)21(4)25(20(18)3)33(31,32)29-14-12-23(13-15-29)26(30)27-17-24(28(5)6)22-10-8-7-9-11-22/h7-11,16,23-24H,12-15,17H2,1-6H3,(H,27,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.666 g/mol  logS: -4.71444  SlogP: 3.83558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124081  Sterimol/B1: 2.26666  Sterimol/B2: 3.99579  Sterimol/B3: 6.59155
  Sterimol/B4: 7.00517  Sterimol/L: 17.8157 
 
 Surface and Volume Properties
  Accessible surface: 747.064  Positive charged surface: 512.052  Negative charged surface: 235.012  Volume: 465.75
  Hydrophobic surface: 673.033  Hydrophilic surface: 74.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01354186
ENAMINE-ZINC03292831