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ENAMINE-ZINC03262840

 MMsINC code: MMs01337752
Type: Neutral
Formula: C13H15N3O3S
SMILES:   S(C=1C(=O)NC(=O)N(CCOC)C=1N)c1ccccc1
InChI:   InChI=1/C13H15N3O3S/c1-19-8-7-16-11(14)10(12(17)15-13(16)18)20-9-5-3-2-4-6-9/h2-6H,7-8,14H2,1H3,(H,15,17,18)

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Potential Energy
Epot(MMFF94)=41.2401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.347 g/mol  logS: -3.37711  SlogP: 1.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805106  Sterimol/B1: 2.59334  Sterimol/B2: 4.01973  Sterimol/B3: 4.17487
  Sterimol/B4: 4.53155  Sterimol/L: 15.7202 
 
 Surface and Volume Properties
  Accessible surface: 505.056  Positive charged surface: 332.224  Negative charged surface: 172.832  Volume: 261.75
  Hydrophobic surface: 337.269  Hydrophilic surface: 167.787
 
 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.