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IBS-ZINC02421175

 MMsINC code: MMs01858507
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccccc2)\C(=O)N=C1N1CCCC1
InChI:   InChI=1/C18H16N2O2S/c21-17-16(23-18(19-17)20-10-4-5-11-20)12-14-8-9-15(22-14)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.77857  SlogP: 4.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00978749  Sterimol/B1: 2.54562  Sterimol/B2: 2.86166  Sterimol/B3: 2.90474
  Sterimol/B4: 8.22922  Sterimol/L: 17.9126 
 
 Surface and Volume Properties
  Accessible surface: 567.139  Positive charged surface: 355.295  Negative charged surface: 211.844  Volume: 305.625
  Hydrophobic surface: 469.763  Hydrophilic surface: 97.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.