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ASINEX-ZINC01381106

 MMsINC code: MMs00252958
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-/m0/s1

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Potential Energy
Epot(MMFF94)=48.4527 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: 0.0333471  Sterimol/B1: 2.19344  Sterimol/B2: 2.52211  Sterimol/B3: 3.84376
  Sterimol/B4: 5.50197  Sterimol/L: 17.8423 
 
 Surface and Volume Properties
  Accessible surface: 536.262  Positive charged surface: 328.551  Negative charged surface: 207.711  Volume: 258.125
  Hydrophobic surface: 430.83  Hydrophilic surface: 105.432
 
 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.