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ENAMINE-ZINC03170971

 MMsINC code: MMs01294191
Type: Neutral
Formula: C11H11NO3S2
SMILES:   S(C(=S)N(C=O)c1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C11H11NO3S2/c1-15-10(14)8-3-5-9(6-4-8)12(7-13)11(16)17-2/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.345 g/mol  logS: -4.44742  SlogP: 2.0839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554058  Sterimol/B1: 2.98716  Sterimol/B2: 3.01669  Sterimol/B3: 3.13468
  Sterimol/B4: 5.14032  Sterimol/L: 15.3842 
 
 Surface and Volume Properties
  Accessible surface: 468.506  Positive charged surface: 273.385  Negative charged surface: 195.121  Volume: 232.75
  Hydrophobic surface: 303.536  Hydrophilic surface: 164.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.