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IFLAB-ZINC04303468

 MMsINC code: MMs02037157
Type: Neutral
Formula: C22H18N2O4S
SMILES:   S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/c1ccc(O)cc
1
InChI:   InChI=1/C22H18N2O4S/c1-13-18(21(27)28-2)19(15-6-4-3-5-7-15)24-20(26)17(29-22(24)23-13)12-14-8-10-16(25)11-9-14/h3-12,19,25H,1-2H3/b17-12+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -5.63072  SlogP: 3.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139978  Sterimol/B1: 2.96412  Sterimol/B2: 3.8402  Sterimol/B3: 5.45371
  Sterimol/B4: 8.40932  Sterimol/L: 15.2718 
 
 Surface and Volume Properties
  Accessible surface: 640.162  Positive charged surface: 387.296  Negative charged surface: 252.866  Volume: 368.25
  Hydrophobic surface: 495.502  Hydrophilic surface: 144.66
 
 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.