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PUBCHEM-ZINC06198601

 MMsINC code: MMs03606555
Type: Ionized
Formula: C23H27FN3O5S+
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c
1ccccc1F
InChI:   InChI=1/C23H26FN3O5S/c1-25(2)13-14-27-20(17-7-5-6-8-18(17)24)19(22(29)23(27)30)21(28)15-9-11-16(12-10-15)33(31,32)26(3)4/h5-12,19-20H,13-14H2,1-4H3/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.549 g/mol  logS: -3.84298  SlogP: 0.2675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073461  Sterimol/B1: 3.84238  Sterimol/B2: 4.29096  Sterimol/B3: 4.44183
  Sterimol/B4: 7.23652  Sterimol/L: 19.6815 
 
 Surface and Volume Properties
  Accessible surface: 719.612  Positive charged surface: 482.336  Negative charged surface: 237.276  Volume: 432.375
  Hydrophobic surface: 494.066  Hydrophilic surface: 225.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03606549
PUBCHEM-ZINC06198601