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CHEMBLOCK-ZINC01425856

 MMsINC code: MMs00520894
Type: Neutral
Formula: C17H18N2O4S
SMILES:   s1cc2OCCOc2c1C(=O)N1CCN(CC1)c1ccc(O)cc1
InChI:   InChI=1/C17H18N2O4S/c20-13-3-1-12(2-4-13)18-5-7-19(8-6-18)17(21)16-15-14(11-24-16)22-9-10-23-15/h1-4,11,20H,5-10H2

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Potential Energy
Epot(MMFF94)=151.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -2.98993  SlogP: 2.1873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111658  Sterimol/B1: 3.11511  Sterimol/B2: 4.16166  Sterimol/B3: 4.26869
  Sterimol/B4: 5.41347  Sterimol/L: 17.0284 
 
 Surface and Volume Properties
  Accessible surface: 571.49  Positive charged surface: 383.56  Negative charged surface: 187.93  Volume: 307.5
  Hydrophobic surface: 457.591  Hydrophilic surface: 113.899
 
 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.