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ASINEX-ZINC04866909

 MMsINC code: MMs00390156
Type: Neutral
Formula: C13H16N2O3S
SMILES:   S=C(NCc1ccccc1)N1CC(O)CC1C(O)=O
InChI:   InChI=1/C13H16N2O3S/c16-10-6-11(12(17)18)15(8-10)13(19)14-7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,14,19)(H,17,18)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=54.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -2.86373  SlogP: 0.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933971  Sterimol/B1: 3.56015  Sterimol/B2: 3.9737  Sterimol/B3: 4.2879
  Sterimol/B4: 5.69251  Sterimol/L: 14.1571 
 
 Surface and Volume Properties
  Accessible surface: 508.777  Positive charged surface: 303.7  Negative charged surface: 205.077  Volume: 256.875
  Hydrophobic surface: 319.312  Hydrophilic surface: 189.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00390157
ASINEX-ZINC04866909