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MAYBRIDGE-ZINC00080448

 MMsINC code: MMs02128806
Type: Neutral
Formula: C13H13NO3S2
SMILES:   s1cc(C)c(C(OCC)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C13H13NO3S2/c1-3-17-13(16)10-8(2)7-19-12(10)14-11(15)9-5-4-6-18-9/h4-7H,3H2,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.383 g/mol  logS: -3.99596  SlogP: 3.54702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427606  Sterimol/B1: 2.10588  Sterimol/B2: 2.46975  Sterimol/B3: 4.48853
  Sterimol/B4: 9.1476  Sterimol/L: 13.9808 
 
 Surface and Volume Properties
  Accessible surface: 522.719  Positive charged surface: 257.824  Negative charged surface: 264.895  Volume: 259.5
  Hydrophobic surface: 434.541  Hydrophilic surface: 88.178
 
 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.