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CHEMBRIDGE-ZINC00126704

 MMsINC code: MMs00589942
Type: Neutral
Formula: C13H13N3O2S
SMILES:   S1\C(=C/c2cccnc2)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C13H13N3O2S/c17-12-11(8-10-2-1-3-14-9-10)19-13(15-12)16-4-6-18-7-5-16/h1-3,8-9H,4-7H2/b11-8-

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Potential Energy
Epot(MMFF94)=91.9021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -2.11278  SlogP: 1.3841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360046  Sterimol/B1: 2.63325  Sterimol/B2: 2.63668  Sterimol/B3: 3.57961
  Sterimol/B4: 7.17711  Sterimol/L: 14.6409 
 
 Surface and Volume Properties
  Accessible surface: 483.816  Positive charged surface: 351.402  Negative charged surface: 132.413  Volume: 246.875
  Hydrophobic surface: 351.134  Hydrophilic surface: 132.682
 
 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.