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IBS-ZINC02291854

 MMsINC code: MMs01825234
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S1\C(=C/c2oc(cc2)C)\C(=O)N=C1N1CCCCC1
InChI:   InChI=1/C14H16N2O2S/c1-10-5-6-11(18-10)9-12-13(17)15-14(19-12)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.89855  SlogP: 3.04422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294604  Sterimol/B1: 1.969  Sterimol/B2: 2.95799  Sterimol/B3: 3.11428
  Sterimol/B4: 8.28465  Sterimol/L: 14.9661 
 
 Surface and Volume Properties
  Accessible surface: 510.732  Positive charged surface: 333.418  Negative charged surface: 177.314  Volume: 263.625
  Hydrophobic surface: 407.226  Hydrophilic surface: 103.506
 
 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.