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PUBCHEM-ZINC03080239

 MMsINC code: MMs02990876
Type: Tautomer
Formula: C13H15NO3S2
SMILES:   S(\C(=C(/O)\Nc1ccccc1)\C(=O)C)C(=S)OCC
InChI:   InChI=1/C13H15NO3S2/c1-3-17-13(18)19-11(9(2)15)12(16)14-10-7-5-4-6-8-10/h4-8,14,16H,3H2,1-2H3/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.399 g/mol  logS: -4.85796  SlogP: 3.4692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126096  Sterimol/B1: 2.17954  Sterimol/B2: 3.68453  Sterimol/B3: 4.20158
  Sterimol/B4: 8.61515  Sterimol/L: 12.8048 
 
 Surface and Volume Properties
  Accessible surface: 517.339  Positive charged surface: 291.599  Negative charged surface: 225.74  Volume: 269.5
  Hydrophobic surface: 345.015  Hydrophilic surface: 172.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02990873
PUBCHEM-ZINC03080239