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PUBCHEM-ZINC01713267

 MMsINC code: MMs02819131
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S=C1NC(=O)C(CCCc2ccccc2)=C(N1)C=O
InChI:   InChI=1/C14H14N2O2S/c17-9-12-11(13(18)16-14(19)15-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,15,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.52891  SlogP: 1.46657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102179  Sterimol/B1: 3.20654  Sterimol/B2: 4.10594  Sterimol/B3: 4.73718
  Sterimol/B4: 5.07443  Sterimol/L: 15.5377 
 
 Surface and Volume Properties
  Accessible surface: 497.424  Positive charged surface: 252.447  Negative charged surface: 244.977  Volume: 256
  Hydrophobic surface: 275.311  Hydrophilic surface: 222.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.