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ASINEX-ZINC01381105

 MMsINC code: MMs00252957
Type: Neutral
Formula: C13H17NO4S
SMILES:   s1cccc1C(OC(C(=O)NCC1OCCC1)C)=O
InChI:   InChI=1/C13H17NO4S/c1-9(18-13(16)11-5-3-7-19-11)12(15)14-8-10-4-2-6-17-10/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,14,15)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=48.2024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.76808  SlogP: 1.5886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359384  Sterimol/B1: 2.19288  Sterimol/B2: 2.51672  Sterimol/B3: 4.00013
  Sterimol/B4: 5.51974  Sterimol/L: 17.8742 
 
 Surface and Volume Properties
  Accessible surface: 535.055  Positive charged surface: 325.883  Negative charged surface: 209.172  Volume: 260.375
  Hydrophobic surface: 430.975  Hydrophilic surface: 104.08
 
 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.