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ASINEX-ZINC02115982

 MMsINC code: MMs00263922
Type: Neutral
Formula: C11H14N2O3S
SMILES:   S(CCC(NC(=O)c1cccnc1)C(O)=O)C
InChI:   InChI=1/C11H14N2O3S/c1-17-6-4-9(11(15)16)13-10(14)8-3-2-5-12-7-8/h2-3,5,7,9H,4,6H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.31 g/mol  logS: -1.46236  SlogP: 1.0177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888124  Sterimol/B1: 2.05591  Sterimol/B2: 3.08877  Sterimol/B3: 3.49948
  Sterimol/B4: 8.89175  Sterimol/L: 13.5241 
 
 Surface and Volume Properties
  Accessible surface: 483.499  Positive charged surface: 297.223  Negative charged surface: 186.275  Volume: 231.875
  Hydrophobic surface: 308.534  Hydrophilic surface: 174.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00263923
ASINEX-ZINC02115982