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IFLAB-ZINC00114348

 MMsINC code: MMs01973998
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C14H14N2O3S/c1-9-7-12(17)16-14(15-9)20-8-10-3-5-11(6-4-10)13(18)19-2/h3-7H,8H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -4.17023  SlogP: 2.3624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475502  Sterimol/B1: 2.09256  Sterimol/B2: 3.265  Sterimol/B3: 4.09953
  Sterimol/B4: 6.4192  Sterimol/L: 17.4486 
 
 Surface and Volume Properties
  Accessible surface: 537.68  Positive charged surface: 333.283  Negative charged surface: 204.397  Volume: 264.375
  Hydrophobic surface: 369.516  Hydrophilic surface: 168.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.