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ENAMINE-ZINC03536722

MMsINC code: MMs01496519

Type: Neutral
Formula: C22H25N3O7S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)NC(=O)NC(C)C)=O)c(OC)c
c1
InChI:   InChI=1/C22H25N3O7S/c1-14(2)23-22(28)24-20(26)13-32-21(27)17-12-16(8-9-19(17)31-3)33(29,30)25-11-10-15-6-4-5-7-18(15)25/h4-9,12,14H,10-11,13H2,1-3H3,(H2,23,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.522 g/mol  logS: -4.7938  SlogP: 1.83757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541315  Sterimol/B1: 3.03952  Sterimol/B2: 5.15711  Sterimol/B3: 6.09803
  Sterimol/B4: 8.20084  Sterimol/L: 18.2859 
 
 Surface and Volume Properties
  Accessible surface: 757.839  Positive charged surface: 503.449  Negative charged surface: 254.39  Volume: 421.125
  Hydrophobic surface: 530.96  Hydrophilic surface: 226.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.