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ENAMINE-ZINC03358608

 MMsINC code: MMs01394450
Type: Tautomer
Formula: C27H29N3O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccccc
1
InChI:   InChI=1/C27H29N3O3S/c1-21-18-23-10-5-6-13-26(23)30(21)34(32,33)25-12-7-11-24(19-25)27(31)29-16-14-28(15-17-29)20-22-8-3-2-4-9-22/h2-13,19,21H,14-18,20H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.613 g/mol  logS: -5.48815  SlogP: 4.05087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151818  Sterimol/B1: 2.51678  Sterimol/B2: 5.41891  Sterimol/B3: 6.42604
  Sterimol/B4: 7.55141  Sterimol/L: 17.1351 
 
 Surface and Volume Properties
  Accessible surface: 741.127  Positive charged surface: 453.245  Negative charged surface: 287.882  Volume: 452.375
  Hydrophobic surface: 635.709  Hydrophilic surface: 105.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs01394449
ENAMINE-ZINC03358608