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PUBCHEM-ZINC03797139

 MMsINC code: MMs03076459
Type: Neutral
Formula: C12H13NO3S2
SMILES:   S1CC(O)C(O)C(O)C1Sc1ccc(cc1)C#N
InChI:   InChI=1/C12H13NO3S2/c13-5-7-1-3-8(4-2-7)18-12-11(16)10(15)9(14)6-17-12/h1-4,9-12,14-16H,6H2/t9-,10+,11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.372 g/mol  logS: -3.17104  SlogP: 0.805984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437468  Sterimol/B1: 2.78249  Sterimol/B2: 3.294  Sterimol/B3: 3.77495
  Sterimol/B4: 4.78371  Sterimol/L: 14.9323 
 
 Surface and Volume Properties
  Accessible surface: 470.429  Positive charged surface: 264.353  Negative charged surface: 206.076  Volume: 244
  Hydrophobic surface: 217.358  Hydrophilic surface: 253.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.