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CHEMBLOCK-ZINC00052757

 MMsINC code: MMs00489922
Type: Neutral
Formula: C13H13N3O2S
SMILES:   S1\C(=C/c2ncccc2)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C13H13N3O2S/c17-12-11(9-10-3-1-2-4-14-10)19-13(15-12)16-5-7-18-8-6-16/h1-4,9H,5-8H2/b11-9-

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Potential Energy
Epot(MMFF94)=61.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -2.2657  SlogP: 1.3841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249786  Sterimol/B1: 2.89175  Sterimol/B2: 3.19284  Sterimol/B3: 4.00371
  Sterimol/B4: 5.85217  Sterimol/L: 15.3939 
 
 Surface and Volume Properties
  Accessible surface: 492.299  Positive charged surface: 343.167  Negative charged surface: 149.132  Volume: 249.875
  Hydrophobic surface: 366.245  Hydrophilic surface: 126.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.