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PUBCHEM-ZINC06458427

 MMsINC code: MMs03744933
Type: Ionized
Formula: C24H30N3O6S+
SMILES:   s1cccc1C\1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1c(C)c([nH]
c1C)C(OCC)=O
InChI:   InChI=1/C24H29N3O6S/c1-4-33-24(31)19-14(2)17(15(3)25-19)21(28)18-20(16-6-5-13-34-16)27(23(30)22(18)29)8-7-26-9-11-32-12-10-26/h5-6,13,20,25,28H,4,7-12H2,1-3H3/p+1/b21-18+/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.585 g/mol  logS: -3.61319  SlogP: 1.30204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0625361  Sterimol/B1: 3.15965  Sterimol/B2: 4.07229  Sterimol/B3: 5.61722
  Sterimol/B4: 8.54465  Sterimol/L: 21.6827 
 
 Surface and Volume Properties
  Accessible surface: 781.198  Positive charged surface: 536.309  Negative charged surface: 244.889  Volume: 454.375
  Hydrophobic surface: 570.761  Hydrophilic surface: 210.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03744928
PUBCHEM-ZINC06458427