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NCID-ZINC05492864

 MMsINC code: MMs02466310
Type: Ionized
Formula: C23H24NO7S+
SMILES:   S(CC[NH3+])C1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)
C(=O)C
InChI:   InChI=1/C23H23NO7S/c1-10(25)23(30)8-12-16(14(9-23)32-7-6-24)22(29)18-17(20(12)27)19(26)11-4-3-5-13(31-2)15(11)21(18)28/h3-5,14,27,29-30H,6-9,24H2,1-2H3/p+1/t14-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.511 g/mol  logS: -4.3657  SlogP: 1.25977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344906  Sterimol/B1: 2.04501  Sterimol/B2: 2.76218  Sterimol/B3: 4.05498
  Sterimol/B4: 11.7212  Sterimol/L: 16.1343 
 
 Surface and Volume Properties
  Accessible surface: 685.543  Positive charged surface: 485.193  Negative charged surface: 200.35  Volume: 405.125
  Hydrophobic surface: 415.439  Hydrophilic surface: 270.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02466309
NCID-ZINC05492864