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MAYBRIDGE-ZINC00080606

 MMsINC code: MMs02128830
Type: Neutral
Formula: C10H11NO3S2
SMILES:   s1c2SCCc2c(C(OC)=O)c1NC(=O)C
InChI:   InChI=1/C10H11NO3S2/c1-5(12)11-8-7(9(13)14-2)6-3-4-15-10(6)16-8/h3-4H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.334 g/mol  logS: -3.4576  SlogP: 2.14127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457445  Sterimol/B1: 2.78247  Sterimol/B2: 3.19553  Sterimol/B3: 4.07551
  Sterimol/B4: 6.64003  Sterimol/L: 13.0841 
 
 Surface and Volume Properties
  Accessible surface: 452.6  Positive charged surface: 277.095  Negative charged surface: 175.505  Volume: 218.125
  Hydrophobic surface: 324.884  Hydrophilic surface: 127.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.