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CHEMBRIDGE-ZINC01201247

 MMsINC code: MMs00686738
Type: Neutral
Formula: C18H16N2O4S
SMILES:   S(c1ccc(cc1)C)c1oc(cc1)C=C1C(=O)N(C)C(=O)N(C)C1=O
InChI:   InChI=1/C18H16N2O4S/c1-11-4-7-13(8-5-11)25-15-9-6-12(24-15)10-14-16(21)19(2)18(23)20(3)17(14)22/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -5.98113  SlogP: 3.17302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144426  Sterimol/B1: 2.38574  Sterimol/B2: 3.04692  Sterimol/B3: 6.07512
  Sterimol/B4: 7.05801  Sterimol/L: 16.7199 
 
 Surface and Volume Properties
  Accessible surface: 595.198  Positive charged surface: 373.111  Negative charged surface: 222.087  Volume: 318.75
  Hydrophobic surface: 502.823  Hydrophilic surface: 92.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.