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CHEMDIV-ZINC04969566

 MMsINC code: MMs00975217
Type: Neutral
Formula: C16H13ClFN3O2S
SMILES:   Clc1cc(F)ccc1CNC(=O)CCc1onc(n1)-c1sccc1
InChI:   InChI=1/C16H13ClFN3O2S/c17-12-8-11(18)4-3-10(12)9-19-14(22)5-6-15-20-16(21-23-15)13-2-1-7-24-13/h1-4,7-8H,5-6,9H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=47.1026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.816 g/mol  logS: -5.69297  SlogP: 4.10597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408536  Sterimol/B1: 2.96815  Sterimol/B2: 3.31447  Sterimol/B3: 4.58424
  Sterimol/B4: 5.53908  Sterimol/L: 19.2074 
 
 Surface and Volume Properties
  Accessible surface: 606.935  Positive charged surface: 280.364  Negative charged surface: 326.571  Volume: 307.875
  Hydrophobic surface: 507.475  Hydrophilic surface: 99.46
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.