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NCID-ZINC01762367

 MMsINC code: MMs02368055
Type: Neutral
Formula: C29H23N2O5S+
SMILES:   S(=O)(=O)(n1c2c(cc1C(=O)c1ccc[n+](c1)CC(=O)c1ccc(OC)cc1)cccc
2)c1ccccc1
InChI:   InChI=1/C29H23N2O5S/c1-36-24-15-13-21(14-16-24)28(32)20-30-17-7-9-23(19-30)29(33)27-18-22-8-5-6-12-26(22)31(27)37(34,35)25-10-3-2-4-11-25/h2-19H,20H2,1H3/q+1

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Potential Energy
Epot(MMFF94)=152.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.578 g/mol  logS: -6.60258  SlogP: 4.5547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047891  Sterimol/B1: 3.5232  Sterimol/B2: 4.42605  Sterimol/B3: 5.34965
  Sterimol/B4: 6.85608  Sterimol/L: 22.0007 
 
 Surface and Volume Properties
  Accessible surface: 793.734  Positive charged surface: 448.264  Negative charged surface: 340.366  Volume: 469.5
  Hydrophobic surface: 668.966  Hydrophilic surface: 124.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.