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ASINEX-ZINC00145450

 MMsINC code: MMs00082331
Type: Neutral
Formula: C12H14N2O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)CCC
InChI:   InChI=1/C12H14N2O3S2/c1-3-4-11(15)14-12-13-9-6-5-8(19(2,16)17)7-10(9)18-12/h5-7H,3-4H2,1-2H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.387 g/mol  logS: -3.73886  SlogP: 2.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255182  Sterimol/B1: 2.9406  Sterimol/B2: 3.21552  Sterimol/B3: 3.47294
  Sterimol/B4: 4.83999  Sterimol/L: 17.5687 
 
 Surface and Volume Properties
  Accessible surface: 523.89  Positive charged surface: 292.045  Negative charged surface: 231.844  Volume: 255.25
  Hydrophobic surface: 356.815  Hydrophilic surface: 167.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.