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OTAVA-ZINC05553094

 MMsINC code: MMs02601290
Type: Neutral
Formula: C10H10N2OS
SMILES:   S1\C(\NC(=O)C1C)=N\c1ccccc1
InChI:   InChI=1/C10H10N2OS/c1-7-9(13)12-10(14-7)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=19.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.269 g/mol  logS: -3.59294  SlogP: 1.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091466  Sterimol/B1: 2.29634  Sterimol/B2: 2.67167  Sterimol/B3: 4.09492
  Sterimol/B4: 4.81581  Sterimol/L: 12.3394 
 
 Surface and Volume Properties
  Accessible surface: 402.545  Positive charged surface: 226.811  Negative charged surface: 175.735  Volume: 191.25
  Hydrophobic surface: 259.953  Hydrophilic surface: 142.592
 
 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.