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ENAMINE-ZINC03200454

 MMsINC code: MMs01304160
Type: Neutral
Formula: C23H29N3O5S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1)C
InChI:   InChI=1/C23H29N3O5S2/c1-16-4-9-19-20(15-24)23(32-21(19)14-16)25-22(27)17-5-7-18(8-6-17)33(28,29)26(10-12-30-2)11-13-31-3/h5-8,16H,4,9-14H2,1-3H3,(H,25,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=99.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.633 g/mol  logS: -5.47368  SlogP: 3.28032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460017  Sterimol/B1: 3.98244  Sterimol/B2: 4.5587  Sterimol/B3: 4.98571
  Sterimol/B4: 6.62036  Sterimol/L: 23.1638 
 
 Surface and Volume Properties
  Accessible surface: 778.15  Positive charged surface: 550.571  Negative charged surface: 227.579  Volume: 448.375
  Hydrophobic surface: 605.352  Hydrophilic surface: 172.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.