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CHEMDIV-ZINC04886218

 MMsINC code: MMs00961432
Type: Neutral
Formula: C18H12ClN3OS
SMILES:   Clc1ccc(nc1)NC(=O)c1sc2nc3cc(ccc3cc2c1)C
InChI:   InChI=1/C18H12ClN3OS/c1-10-2-3-11-7-12-8-15(24-18(12)21-14(11)6-10)17(23)22-16-5-4-13(19)9-20-16/h2-9H,1H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=73.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.833 g/mol  logS: -6.62259  SlogP: 5.05862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00188711  Sterimol/B1: 2.33118  Sterimol/B2: 2.51589  Sterimol/B3: 2.73005
  Sterimol/B4: 5.3722  Sterimol/L: 20.7587 
 
 Surface and Volume Properties
  Accessible surface: 583.605  Positive charged surface: 275.535  Negative charged surface: 297.716  Volume: 309.5
  Hydrophobic surface: 495.225  Hydrophilic surface: 88.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.