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ENAMINE-ZINC04475774

 MMsINC code: MMs01540113
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1c2c(nc1CN1C(=O)C(NC1=O)(C)c1ccccc1)cccc2
InChI:   InChI=1/C18H15N3O2S/c1-18(12-7-3-2-4-8-12)16(22)21(17(23)20-18)11-15-19-13-9-5-6-10-14(13)24-15/h2-10H,11H2,1H3,(H,20,23)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=48.5505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -4.41443  SlogP: 3.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823473  Sterimol/B1: 2.07247  Sterimol/B2: 4.02193  Sterimol/B3: 4.1259
  Sterimol/B4: 6.33402  Sterimol/L: 17.2167 
 
 Surface and Volume Properties
  Accessible surface: 557.935  Positive charged surface: 298.435  Negative charged surface: 259.5  Volume: 307.125
  Hydrophobic surface: 441.691  Hydrophilic surface: 116.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.