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COMGENEX-ZINC04356193

 MMsINC code: MMs01132141
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S(CC(OCC)=O)c1nnc(n1-c1ccccc1)C
InChI:   InChI=1/C13H15N3O2S/c1-3-18-12(17)9-19-13-15-14-10(2)16(13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=63.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -4.05206  SlogP: 2.23092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438903  Sterimol/B1: 3.37402  Sterimol/B2: 3.496  Sterimol/B3: 4.97758
  Sterimol/B4: 5.04546  Sterimol/L: 15.6154 
 
 Surface and Volume Properties
  Accessible surface: 527.436  Positive charged surface: 317.502  Negative charged surface: 209.934  Volume: 260.875
  Hydrophobic surface: 394.009  Hydrophilic surface: 133.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.