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IBS-ZINC06760639

 MMsINC code: MMs01971225
Type: Ionized
Formula: C21H25N2O4S+
SMILES:   s1cccc1\C=C/1\Oc2c(C\1=O)c(cc(O)c2C[NH+]1CCN(CC1)CCO)C
InChI:   InChI=1/C21H24N2O4S/c1-14-11-17(25)16(13-23-6-4-22(5-7-23)8-9-24)21-19(14)20(26)18(27-21)12-15-3-2-10-28-15/h2-3,10-12,24-25H,4-9,13H2,1H3/p+1/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -4.15838  SlogP: 1.33752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862626  Sterimol/B1: 2.4463  Sterimol/B2: 3.32104  Sterimol/B3: 4.96187
  Sterimol/B4: 11.537  Sterimol/L: 17.0458 
 
 Surface and Volume Properties
  Accessible surface: 668.096  Positive charged surface: 442.17  Negative charged surface: 225.927  Volume: 378.25
  Hydrophobic surface: 545.751  Hydrophilic surface: 122.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01971224
IBS-ZINC06760639