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KEYORGANICS-ZINC04002885

 MMsINC code: MMs02115570
Type: Neutral
Formula: C13H14N2O3S2
SMILES:   s1cccc1C(OCCC=1C(=O)NC(SC)=NC=1C)=O
InChI:   InChI=1/C13H14N2O3S2/c1-8-9(11(16)15-13(14-8)19-2)5-6-18-12(17)10-4-3-7-20-10/h3-4,7H,5-6H2,1-2H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.398 g/mol  logS: -3.89485  SlogP: 2.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536498  Sterimol/B1: 2.11526  Sterimol/B2: 3.03731  Sterimol/B3: 4.17619
  Sterimol/B4: 6.47977  Sterimol/L: 17.9997 
 
 Surface and Volume Properties
  Accessible surface: 541.639  Positive charged surface: 275.138  Negative charged surface: 266.5  Volume: 270.625
  Hydrophobic surface: 381.08  Hydrophilic surface: 160.559
 
 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.