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PUBCHEM-ZINC02747503

 MMsINC code: MMs02915776
Type: Neutral
Formula: C21H18N2O5S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(O)cc2)C(=O)/C/1=C\c1ccoc
1
InChI:   InChI=1/C21H18N2O5S/c1-3-28-20(26)17-12(2)22-21-23(18(17)14-4-6-15(24)7-5-14)19(25)16(29-21)10-13-8-9-27-11-13/h4-11,18,24H,3H2,1-2H3/b16-10-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -5.55658  SlogP: 3.945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886094  Sterimol/B1: 2.46504  Sterimol/B2: 5.4325  Sterimol/B3: 5.8061
  Sterimol/B4: 6.52653  Sterimol/L: 17.5501 
 
 Surface and Volume Properties
  Accessible surface: 626.269  Positive charged surface: 343.747  Negative charged surface: 282.522  Volume: 364.125
  Hydrophobic surface: 445.586  Hydrophilic surface: 180.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.