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PUBCHEM-ZINC06171504

 MMsINC code: MMs03579223
Type: Neutral
Formula: C29H33N4O2S+
SMILES:   S(CCC(NC(=O)c1ccccc1)c1[n+](c2c([nH]1)cccc2)CC(=O)Nc1ccc(cc1
)C(C)C)C
InChI:   InChI=1/C29H32N4O2S/c1-20(2)21-13-15-23(16-14-21)30-27(34)19-33-26-12-8-7-11-24(26)31-28(33)25(17-18-36-3)32-29(35)22-9-5-4-6-10-22/h4-16,20,25H,17-19H2,1-3H3,(H2,30,32,34,35)/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.675 g/mol  logS: -8.11449  SlogP: 5.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670106  Sterimol/B1: 3.08899  Sterimol/B2: 4.74219  Sterimol/B3: 5.13817
  Sterimol/B4: 10.6812  Sterimol/L: 21.5784 
 
 Surface and Volume Properties
  Accessible surface: 864.315  Positive charged surface: 517.073  Negative charged surface: 347.242  Volume: 497
  Hydrophobic surface: 697.065  Hydrophilic surface: 167.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.