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ENAMINE-ZINC03342443

 MMsINC code: MMs01383956
Type: Tautomer
Formula: C25H25N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)c1c2c([nH]c1C)cccc2)c1cc2c(cc1)ccc
c2
InChI:   InChI=1/C25H25N3O3S/c1-18-25(22-8-4-5-9-23(22)26-18)24(29)17-27-12-14-28(15-13-27)32(30,31)21-11-10-19-6-2-3-7-20(19)16-21/h2-11,16,26H,12-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.559 g/mol  logS: -5.92559  SlogP: 3.81872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122123  Sterimol/B1: 2.20058  Sterimol/B2: 3.62567  Sterimol/B3: 6.73851
  Sterimol/B4: 7.35752  Sterimol/L: 18.1655 
 
 Surface and Volume Properties
  Accessible surface: 704.238  Positive charged surface: 404.259  Negative charged surface: 286.39  Volume: 420.625
  Hydrophobic surface: 592.782  Hydrophilic surface: 111.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01383955
ENAMINE-ZINC03342443