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NCID-ZINC04876984

 MMsINC code: MMs02411220
Type: Tautomer
Formula: C10H12O2S
SMILES:   s1cccc1/C(/O)=C\C(=O)CCC
InChI:   InChI=1/C10H12O2S/c1-2-4-8(11)7-9(12)10-5-3-6-13-10/h3,5-7,12H,2,4H2,1H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -2.40071  SlogP: 3.0162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542363  Sterimol/B1: 2.77218  Sterimol/B2: 3.62295  Sterimol/B3: 3.87508
  Sterimol/B4: 5.15808  Sterimol/L: 12.0654 
 
 Surface and Volume Properties
  Accessible surface: 408.171  Positive charged surface: 241.379  Negative charged surface: 166.792  Volume: 189.375
  Hydrophobic surface: 326.397  Hydrophilic surface: 81.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02411216
NCID-ZINC04876984