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ASINEX-ZINC04041072

 MMsINC code: MMs00298005
Type: Neutral
Formula: C12H17NO3S
SMILES:   S1(=O)(=O)CC(NCCc2ccccc2)C(O)C1
InChI:   InChI=1/C12H17NO3S/c14-12-9-17(15,16)8-11(12)13-7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -1.24432  SlogP: -0.02343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648322  Sterimol/B1: 2.75588  Sterimol/B2: 3.67166  Sterimol/B3: 4.20076
  Sterimol/B4: 4.41499  Sterimol/L: 14.6193 
 
 Surface and Volume Properties
  Accessible surface: 482.692  Positive charged surface: 281.74  Negative charged surface: 200.952  Volume: 237.5
  Hydrophobic surface: 347.342  Hydrophilic surface: 135.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00298006
ASINEX-ZINC04041072