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NIH-ZINC04039270

 MMsINC code: MMs02528311
Type: Ionized
Formula: C23H28N3O6S+
SMILES:   s1cccc1C1N(CC[NH+]2CCOCC2)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C
(OC)=O
InChI:   InChI=1/C23H27N3O6S/c1-13-16(14(2)24-18(13)23(30)31-3)20(27)17-19(15-5-4-12-33-15)26(22(29)21(17)28)7-6-25-8-10-32-11-9-25/h4-5,12,17,19,24H,6-11H2,1-3H3/p+1/t17-,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.558 g/mol  logS: -3.18432  SlogP: 0.44174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727004  Sterimol/B1: 2.21447  Sterimol/B2: 4.28642  Sterimol/B3: 4.56082
  Sterimol/B4: 10.4352  Sterimol/L: 20.0988 
 
 Surface and Volume Properties
  Accessible surface: 740.323  Positive charged surface: 492.135  Negative charged surface: 248.188  Volume: 437.375
  Hydrophobic surface: 548.108  Hydrophilic surface: 192.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02528304
NIH-ZINC04039270