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CHEMDIV-ZINC01635573

 MMsINC code: MMs00867424
Type: Neutral
Formula: C11H11NO2S2
SMILES:   s1c2c(nc1SCCCC(O)=O)cccc2
InChI:   InChI=1/C11H11NO2S2/c13-10(14)6-3-7-15-11-12-8-4-1-2-5-9(8)16-11/h1-2,4-5H,3,6-7H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.346 g/mol  logS: -3.77266  SlogP: 3.2532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00974112  Sterimol/B1: 2.37395  Sterimol/B2: 2.37679  Sterimol/B3: 3.5743
  Sterimol/B4: 4.35132  Sterimol/L: 16.7965 
 
 Surface and Volume Properties
  Accessible surface: 470.767  Positive charged surface: 248.675  Negative charged surface: 222.093  Volume: 223.75
  Hydrophobic surface: 297.47  Hydrophilic surface: 173.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00867425
CHEMDIV-ZINC01635573