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IBS-ZINC06760507

 MMsINC code: MMs01971072
Type: Neutral
Formula: C17H20N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCC1OCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H20N2O3S/c1-11-15(16(20)18-10-14-4-3-9-22-14)23-17(19-11)12-5-7-13(21-2)8-6-12/h5-8,14H,3-4,9-10H2,1-2H3,(H,18,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=68.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -4.29801  SlogP: 3.03592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158678  Sterimol/B1: 2.13556  Sterimol/B2: 3.04885  Sterimol/B3: 3.27618
  Sterimol/B4: 8.89883  Sterimol/L: 18.6072 
 
 Surface and Volume Properties
  Accessible surface: 609.996  Positive charged surface: 426.43  Negative charged surface: 183.566  Volume: 313.375
  Hydrophobic surface: 539.064  Hydrophilic surface: 70.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.