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ENAMINE-ZINC03262834

 MMsINC code: MMs01337747
Type: Neutral
Formula: C14H17N3O3S
SMILES:   S(C=1C(=O)NC(=O)N(CCOC)C=1N)c1ccc(cc1)C
InChI:   InChI=1/C14H17N3O3S/c1-9-3-5-10(6-4-9)21-11-12(15)17(7-8-20-2)14(19)16-13(11)18/h3-6H,7-8,15H2,1-2H3,(H,16,18,19)

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Potential Energy
Epot(MMFF94)=43.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.374 g/mol  logS: -3.85103  SlogP: 1.41312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729007  Sterimol/B1: 2.82519  Sterimol/B2: 3.47665  Sterimol/B3: 4.56291
  Sterimol/B4: 4.73404  Sterimol/L: 16.8046 
 
 Surface and Volume Properties
  Accessible surface: 529.256  Positive charged surface: 357.421  Negative charged surface: 171.835  Volume: 278.375
  Hydrophobic surface: 361.468  Hydrophilic surface: 167.788
 
 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.