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IBS-ZINC01836730

 MMsINC code: MMs01778553
Type: Ionized
Formula: C30H33N2O4S+
SMILES:   S(=O)(=O)(N(CC(O)C[NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1OC)c1ccc
cc1
InChI:   InChI=1/C30H32N2O4S/c1-36-30-20-12-11-19-29(30)32(37(34,35)28-17-9-4-10-18-28)24-27(33)23-31(21-25-13-5-2-6-14-25)22-26-15-7-3-8-16-26/h2-20,27,33H,21-24H2,1H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.67 g/mol  logS: -6.37944  SlogP: 4.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18873  Sterimol/B1: 2.19226  Sterimol/B2: 4.27497  Sterimol/B3: 7.38149
  Sterimol/B4: 8.90215  Sterimol/L: 18.7891 
 
 Surface and Volume Properties
  Accessible surface: 809.132  Positive charged surface: 489.622  Negative charged surface: 319.51  Volume: 512.75
  Hydrophobic surface: 741.285  Hydrophilic surface: 67.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01778552
IBS-ZINC01836730