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ENAMINE-ZINC03342443

 MMsINC code: MMs01383955
Type: Neutral
Formula: C25H26N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)c1c2c([nH]c1C)cccc2)c1cc2c(cc1
)cccc2
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.567 g/mol  logS: -5.9012  SlogP: 2.40162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121231  Sterimol/B1: 2.31879  Sterimol/B2: 4.62537  Sterimol/B3: 6.14048
  Sterimol/B4: 7.76643  Sterimol/L: 16.6601 
 
 Surface and Volume Properties
  Accessible surface: 703.746  Positive charged surface: 401.508  Negative charged surface: 290.742  Volume: 426.75
  Hydrophobic surface: 575.515  Hydrophilic surface: 128.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01383956
ENAMINE-ZINC03342443