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PUBCHEM-ZINC00020498

 MMsINC code: MMs02626803
Type: Neutral
Formula: C12H11NO3S2
SMILES:   s1c2c(S(=O)CCNC2=O)c2cc(OC)ccc12
InChI:   InChI=1/C12H11NO3S2/c1-16-7-2-3-9-8(6-7)11-10(17-9)12(14)13-4-5-18(11)15/h2-3,6H,4-5H2,1H3,(H,13,14)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.356 g/mol  logS: -3.67375  SlogP: 1.7609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06145  Sterimol/B1: 3.00829  Sterimol/B2: 3.1917  Sterimol/B3: 3.79698
  Sterimol/B4: 5.75684  Sterimol/L: 13.2643 
 
 Surface and Volume Properties
  Accessible surface: 451.358  Positive charged surface: 281.624  Negative charged surface: 164.879  Volume: 232.5
  Hydrophobic surface: 330.363  Hydrophilic surface: 120.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.