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ASINEX-ZINC00378286

 MMsINC code: MMs00126621
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)c2cc(ccc2)C)ccc1
InChI:   InChI=1/C18H15N3O2S/c1-12-4-2-5-13(10-12)16(22)20-15-7-3-6-14(11-15)17(23)21-18-19-8-9-24-18/h2-11H,1H3,(H,20,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=87.4122 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: 0.0148383  Sterimol/B1: 2.49721  Sterimol/B2: 2.66956  Sterimol/B3: 3.5399
  Sterimol/B4: 8.56223  Sterimol/L: 18.5522 
 
 Surface and Volume Properties
  Accessible surface: 595.524  Positive charged surface: 324.895  Negative charged surface: 270.629  Volume: 311.625
  Hydrophobic surface: 486.168  Hydrophilic surface: 109.356
 
 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.