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PUBCHEM-ZINC05247391

 MMsINC code: MMs03227507
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1cccc1C1NC(C)=C(NC1=O)C(OCC)=O
InChI:   InChI=1/C12H14N2O3S/c1-3-17-12(16)9-7(2)13-10(11(15)14-9)8-5-4-6-18-8/h4-6,10,13H,3H2,1-2H3,(H,14,15)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.63312  SlogP: 1.3987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195532  Sterimol/B1: 3.31693  Sterimol/B2: 4.23487  Sterimol/B3: 4.37447
  Sterimol/B4: 5.85052  Sterimol/L: 12.6755 
 
 Surface and Volume Properties
  Accessible surface: 470.999  Positive charged surface: 281.889  Negative charged surface: 189.109  Volume: 237.5
  Hydrophobic surface: 324.148  Hydrophilic surface: 146.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.