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ENAMINE-ZINC05556109

 MMsINC code: MMs01621136
Type: Neutral
Formula: C21H20N2O5S
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CCNC(=O)c2cc(OC)ccc2)C1=O
InChI:   InChI=1/C21H20N2O5S/c1-27-16-8-6-14(7-9-16)12-18-20(25)23(21(26)29-18)11-10-22-19(24)15-4-3-5-17(13-15)28-2/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -5.0259  SlogP: 3.1701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239535  Sterimol/B1: 2.34566  Sterimol/B2: 3.48023  Sterimol/B3: 4.60097
  Sterimol/B4: 5.29203  Sterimol/L: 24.1882 
 
 Surface and Volume Properties
  Accessible surface: 695.747  Positive charged surface: 430.065  Negative charged surface: 265.682  Volume: 374.5
  Hydrophobic surface: 524.624  Hydrophilic surface: 171.123
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.