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ENAMINE-ZINC03292831

 MMsINC code: MMs01354186
Type: Neutral
Formula: C26H38N3O3S+
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC([NH+](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)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.674 g/mol  logS: -4.69005  SlogP: 2.41848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173348  Sterimol/B1: 2.5081  Sterimol/B2: 2.63194  Sterimol/B3: 7.04465
  Sterimol/B4: 8.60805  Sterimol/L: 18.2623 
 
 Surface and Volume Properties
  Accessible surface: 759.954  Positive charged surface: 539.433  Negative charged surface: 220.521  Volume: 482.25
  Hydrophobic surface: 649.519  Hydrophilic surface: 110.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01354187
ENAMINE-ZINC03292831