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ASINEX-ZINC04419046

 MMsINC code: MMs00335146
Type: Neutral
Formula: C10H10N2O2S
SMILES:   s1c2c(nc1C(=O)NCCO)cccc2
InChI:   InChI=1/C10H10N2O2S/c13-6-5-11-9(14)10-12-7-3-1-2-4-8(7)15-10/h1-4,13H,5-6H2,(H,11,14)

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Potential Energy
Epot(MMFF94)=44.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.268 g/mol  logS: -1.8454  SlogP: 1.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141744  Sterimol/B1: 2.65459  Sterimol/B2: 2.65617  Sterimol/B3: 3.5842
  Sterimol/B4: 4.52014  Sterimol/L: 14.3929 
 
 Surface and Volume Properties
  Accessible surface: 432.463  Positive charged surface: 255.91  Negative charged surface: 176.553  Volume: 198.875
  Hydrophobic surface: 299.911  Hydrophilic surface: 132.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.