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ENAMINE-ZINC03412914

 MMsINC code: MMs01426972
Type: Neutral
Formula: C24H32N3O3S+
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C[NH2+]CCC=1CCCCC=1)c1cc2c(cc1)cccc
2
InChI:   InChI=1/C24H31N3O3S/c28-24(19-25-13-12-20-6-2-1-3-7-20)26-14-16-27(17-15-26)31(29,30)23-11-10-21-8-4-5-9-22(21)18-23/h4-6,8-11,18,25H,1-3,7,12-17,19H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.604 g/mol  logS: -5.10164  SlogP: 2.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586851  Sterimol/B1: 2.46837  Sterimol/B2: 3.43916  Sterimol/B3: 4.8197
  Sterimol/B4: 10.1338  Sterimol/L: 19.188 
 
 Surface and Volume Properties
  Accessible surface: 759.734  Positive charged surface: 517.333  Negative charged surface: 232.603  Volume: 435
  Hydrophobic surface: 616.893  Hydrophilic surface: 142.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01426973
ENAMINE-ZINC03412914