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NIH-ZINC04039270

 MMsINC code: MMs02528307
Type: Tautomer
Formula: C23H27N3O6S
SMILES:   s1cccc1C1N(CCN2CCOCC2)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/t17-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=123.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.55 g/mol  logS: -3.20871  SlogP: 1.85884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110002  Sterimol/B1: 2.14965  Sterimol/B2: 4.39152  Sterimol/B3: 6.20403
  Sterimol/B4: 6.77738  Sterimol/L: 18.8526 
 
 Surface and Volume Properties
  Accessible surface: 685.581  Positive charged surface: 476.84  Negative charged surface: 208.741  Volume: 427.125
  Hydrophobic surface: 514.764  Hydrophilic surface: 170.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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