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PUBCHEM-ZINC00448611

 MMsINC code: MMs02685563
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1ccnc1NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H15N3O2S/c1-12-6-8-13(9-7-12)16(22)20-15-5-3-2-4-14(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)=89.8518 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: 0.0147374  Sterimol/B1: 2.44554  Sterimol/B2: 2.90315  Sterimol/B3: 5.05346
  Sterimol/B4: 8.57517  Sterimol/L: 15.6154 
 
 Surface and Volume Properties
  Accessible surface: 583.032  Positive charged surface: 319.459  Negative charged surface: 263.573  Volume: 308.25
  Hydrophobic surface: 498.012  Hydrophilic surface: 85.02
 
 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.