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PUBCHEM-ZINC06174020

 MMsINC code: MMs03580216
Type: Ionized
Formula: C28H32N3O3S+
SMILES:   S(=O)(=O)(\N=C(/N1C2C(c3cc(ccc13)C)C[NH+](CC2)C)\c1ccccc1)c1
ccc(OCC)cc1
InChI:   InChI=1/C28H31N3O3S/c1-4-34-22-11-13-23(14-12-22)35(32,33)29-28(21-8-6-5-7-9-21)31-26-15-10-20(2)18-24(26)25-19-30(3)17-16-27(25)31/h5-15,18,25,27H,4,16-17,19H2,1-3H3/p+1/b29-28-/t25-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.648 g/mol  logS: -6.52465  SlogP: 3.42002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24522  Sterimol/B1: 4.55447  Sterimol/B2: 5.51415  Sterimol/B3: 6.40234
  Sterimol/B4: 9.04745  Sterimol/L: 18.6378 
 
 Surface and Volume Properties
  Accessible surface: 784.36  Positive charged surface: 531.329  Negative charged surface: 253.03  Volume: 480.875
  Hydrophobic surface: 685.055  Hydrophilic surface: 99.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs03580215
PUBCHEM-ZINC06174020