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NCID-ZINC05543799

 MMsINC code: MMs02473114
Type: Neutral
Formula: C8H12O3S
SMILES:   S1C(CCC1=O)CCC(OC)=O
InChI:   InChI=1/C8H12O3S/c1-11-7(9)4-2-6-3-5-8(10)12-6/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.247 g/mol  logS: -1.69412  SlogP: 1.3618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575814  Sterimol/B1: 2.56539  Sterimol/B2: 3.30418  Sterimol/B3: 3.44636
  Sterimol/B4: 3.7328  Sterimol/L: 13.1083 
 
 Surface and Volume Properties
  Accessible surface: 388.739  Positive charged surface: 260.044  Negative charged surface: 128.695  Volume: 173.375
  Hydrophobic surface: 256.7  Hydrophilic surface: 132.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.