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PUBCHEM-ZINC06173321

 MMsINC code: MMs03579953
Type: Neutral
Formula: C28H31N4O4S2+
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1[n+](c2c([nH]1)cc(S(=O)(=O)N(CC)CC)c
c2)-c1ccccc1OC
InChI:   InChI=1/C28H30N4O4S2/c1-4-30(5-2)38(34,35)21-14-15-24-22(18-21)29-28(32(24)25-12-8-9-13-26(25)36-3)37-19-27(33)31-17-16-20-10-6-7-11-23(20)31/h6-15,18H,4-5,16-17,19H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.712 g/mol  logS: -7.81387  SlogP: 4.16507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919172  Sterimol/B1: 3.57154  Sterimol/B2: 4.04321  Sterimol/B3: 5.90691
  Sterimol/B4: 11.7607  Sterimol/L: 19.5163 
 
 Surface and Volume Properties
  Accessible surface: 845.007  Positive charged surface: 539.123  Negative charged surface: 305.884  Volume: 507.125
  Hydrophobic surface: 669.987  Hydrophilic surface: 175.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.