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ASINEX-ZINC00450625

 MMsINC code: MMs00135279
Type: Neutral
Formula: C10H10N2OS
SMILES:   SC=1NC(=O)CC(N=1)c1ccccc1
InChI:   InChI=1/C10H10N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=7.63307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.269 g/mol  logS: -3.08827  SlogP: 1.6289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933353  Sterimol/B1: 3.02165  Sterimol/B2: 3.35428  Sterimol/B3: 3.98189
  Sterimol/B4: 4.30596  Sterimol/L: 12.1115 
 
 Surface and Volume Properties
  Accessible surface: 401.711  Positive charged surface: 199.974  Negative charged surface: 201.737  Volume: 190.875
  Hydrophobic surface: 251.496  Hydrophilic surface: 150.215
 
 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.