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PUBCHEM-ZINC01967647

 MMsINC code: MMs02835401
Type: Ionized
Formula: C28H33ClN3O4S+
SMILES:   Clc1ccc(SC2=C(N(C)C3CC[NH+](CC3)C)C(=O)N(C2=O)c2ccc(cc2)C(OC
CCC)=O)cc1
InChI:   InChI=1/C28H32ClN3O4S/c1-4-5-18-36-28(35)19-6-10-22(11-7-19)32-26(33)24(31(3)21-14-16-30(2)17-15-21)25(27(32)34)37-23-12-8-20(29)9-13-23/h6-13,21H,4-5,14-18H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.108 g/mol  logS: -7.95378  SlogP: 3.7829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.074937  Sterimol/B1: 5.22815  Sterimol/B2: 5.29935  Sterimol/B3: 5.54114
  Sterimol/B4: 10.2265  Sterimol/L: 19.4484 
 
 Surface and Volume Properties
  Accessible surface: 863.213  Positive charged surface: 566.352  Negative charged surface: 296.861  Volume: 515.125
  Hydrophobic surface: 688.731  Hydrophilic surface: 174.482
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02835400
PUBCHEM-ZINC01967647