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ENAMINE-ZINC03318023

 MMsINC code: MMs01368292
Type: Ionized
Formula: C23H30N3O5S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C)c1cc(ccc1)C(=O)N1CCc2cc(OC)c(OC)cc
2C1
InChI:   InChI=1/C23H29N3O5S/c1-24-9-11-26(12-10-24)32(28,29)20-6-4-5-18(13-20)23(27)25-8-7-17-14-21(30-2)22(31-3)15-19(17)16-25/h4-6,13-15H,7-12,16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.575 g/mol  logS: -3.41345  SlogP: 0.68767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140416  Sterimol/B1: 2.27869  Sterimol/B2: 4.48972  Sterimol/B3: 4.83925
  Sterimol/B4: 9.33454  Sterimol/L: 17.0501 
 
 Surface and Volume Properties
  Accessible surface: 701.203  Positive charged surface: 533.682  Negative charged surface: 167.521  Volume: 432.625
  Hydrophobic surface: 549.397  Hydrophilic surface: 151.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01368291
ENAMINE-ZINC03318023