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CHEMBRIDGE-ZINC00470518

 MMsINC code: MMs00626665
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C18H15N3O2S/c1-12-2-4-13(5-3-12)16(22)20-15-8-6-14(7-9-15)17(23)21-18-19-10-11-24-18/h2-11H,1H3,(H,20,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=88.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -5.27015  SlogP: 3.95612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00767545  Sterimol/B1: 2.47026  Sterimol/B2: 2.90343  Sterimol/B3: 3.45334
  Sterimol/B4: 4.65561  Sterimol/L: 21.0247 
 
 Surface and Volume Properties
  Accessible surface: 594.69  Positive charged surface: 322.542  Negative charged surface: 272.148  Volume: 310.125
  Hydrophobic surface: 486.648  Hydrophilic surface: 108.042
 
 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.