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ENAMINE-ZINC03553003

 MMsINC code: MMs01504706
Type: Neutral
Formula: C20H22N2O8S
SMILES:   S(Oc1ccc(cc1)C(OCC(=O)NC(CC)CC)=O)(=O)(=O)c1cc([N+](=O)[O-])
ccc1
InChI:   InChI=1/C20H22N2O8S/c1-3-15(4-2)21-19(23)13-29-20(24)14-8-10-17(11-9-14)30-31(27,28)18-7-5-6-16(12-18)22(25)26/h5-12,15H,3-4,13H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.468 g/mol  logS: -5.8847  SlogP: 2.8241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799784  Sterimol/B1: 2.10906  Sterimol/B2: 4.809  Sterimol/B3: 6.77911
  Sterimol/B4: 7.18443  Sterimol/L: 18.0047 
 
 Surface and Volume Properties
  Accessible surface: 702.529  Positive charged surface: 372.694  Negative charged surface: 329.835  Volume: 387
  Hydrophobic surface: 446.288  Hydrophilic surface: 256.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.