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PUBCHEM-ZINC05191460

 MMsINC code: MMs03222329
Type: Neutral
Formula: C21H25N2O3S+
SMILES:   S(O)(=O)(=O)c1cc2[N+](C)=C(\C=C\c3ccc(N(C)C)cc3)C(c2cc1)(C)C
InChI:   InChI=1/C21H24N2O3S/c1-21(2)18-12-11-17(27(24,25)26)14-19(18)23(5)20(21)13-8-15-6-9-16(10-7-15)22(3)4/h6-14H,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -4.54875  SlogP: 3.153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241383  Sterimol/B1: 2.38425  Sterimol/B2: 2.41597  Sterimol/B3: 4.86493
  Sterimol/B4: 6.5465  Sterimol/L: 20.0232 
 
 Surface and Volume Properties
  Accessible surface: 651.441  Positive charged surface: 417.017  Negative charged surface: 234.424  Volume: 370
  Hydrophobic surface: 492.054  Hydrophilic surface: 159.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03222330
PUBCHEM-ZINC05191460