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APOLLO-ZINC00116168

 MMsINC code: MMs00042961
Type: Neutral
Formula: C10H9NO2S2
SMILES:   s1c(cc(N)c1C(OC)=O)-c1sccc1
InChI:   InChI=1/C10H9NO2S2/c1-13-10(12)9-6(11)5-8(15-9)7-3-2-4-14-7/h2-5H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -3.31189  SlogP: 2.8454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00544309  Sterimol/B1: 2.37447  Sterimol/B2: 2.37466  Sterimol/B3: 2.55457
  Sterimol/B4: 6.35327  Sterimol/L: 14.2187 
 
 Surface and Volume Properties
  Accessible surface: 428.585  Positive charged surface: 238.881  Negative charged surface: 189.704  Volume: 208.25
  Hydrophobic surface: 339.952  Hydrophilic surface: 88.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.