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MAYBRIDGE-ZINC00121472

 MMsINC code: MMs02135377
Type: Neutral
Formula: C10H10N2O2S2
SMILES:   s1cc(nc1-c1nc(sc1)C)C(OCC)=O
InChI:   InChI=1/C10H10N2O2S2/c1-3-14-10(13)8-5-16-9(12-8)7-4-15-6(2)11-7/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.334 g/mol  logS: -2.63275  SlogP: 2.75172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154246  Sterimol/B1: 2.18418  Sterimol/B2: 2.37527  Sterimol/B3: 2.37586
  Sterimol/B4: 7.60882  Sterimol/L: 13.7026 
 
 Surface and Volume Properties
  Accessible surface: 472.043  Positive charged surface: 247.312  Negative charged surface: 224.73  Volume: 221.625
  Hydrophobic surface: 367.857  Hydrophilic surface: 104.186
 
 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.