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PUBCHEM-ZINC02046926

 MMsINC code: MMs02865189
Type: Neutral
Formula: C15H16ClFN4OS
SMILES:   Clc1ccc(nc1)NC(=S)NCCc1nccc(OCC)c1F
InChI:   InChI=1/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)

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Potential Energy
Epot(MMFF94)=88.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.837 g/mol  logS: -3.82896  SlogP: 3.19687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444656  Sterimol/B1: 2.46085  Sterimol/B2: 2.46999  Sterimol/B3: 5.11059
  Sterimol/B4: 6.13627  Sterimol/L: 20.1527 
 
 Surface and Volume Properties
  Accessible surface: 609.905  Positive charged surface: 368.207  Negative charged surface: 241.697  Volume: 308.5
  Hydrophobic surface: 465.313  Hydrophilic surface: 144.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.