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MAYBRIDGE-ZINC04368239

 MMsINC code: MMs02171754
Type: Neutral
Formula: C10H13NOS
SMILES:   S(C(\C(=N/O)\c1ccccc1)C)C
InChI:   InChI=1/C10H13NOS/c1-8(13-2)10(11-12)9-6-4-3-5-7-9/h3-8,12H,1-2H3/b11-10-/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=69.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.286 g/mol  logS: -2.8241  SlogP: 2.6164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110034  Sterimol/B1: 1.99407  Sterimol/B2: 4.20625  Sterimol/B3: 4.53476
  Sterimol/B4: 5.09967  Sterimol/L: 12.6736 
 
 Surface and Volume Properties
  Accessible surface: 407.607  Positive charged surface: 231.484  Negative charged surface: 176.123  Volume: 196.25
  Hydrophobic surface: 293.867  Hydrophilic surface: 113.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.