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ASINEX-ZINC01381159

 MMsINC code: MMs00253005
Type: Neutral
Formula: C14H19NO4S
SMILES:   s1cccc1C(OC(CC)C(=O)NCC1OCCC1)=O
InChI:   InChI=1/C14H19NO4S/c1-2-11(19-14(17)12-6-4-8-20-12)13(16)15-9-10-5-3-7-18-10/h4,6,8,10-11H,2-3,5,7,9H2,1H3,(H,15,16)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=53.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -2.96985  SlogP: 1.9787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375679  Sterimol/B1: 2.38971  Sterimol/B2: 2.99867  Sterimol/B3: 3.49697
  Sterimol/B4: 6.64714  Sterimol/L: 17.8715 
 
 Surface and Volume Properties
  Accessible surface: 555.134  Positive charged surface: 349.219  Negative charged surface: 205.916  Volume: 277.75
  Hydrophobic surface: 459.5  Hydrophilic surface: 95.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.