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PUBCHEM-ZINC03694205

 MMsINC code: MMs03045236
Type: Neutral
Formula: C18H18FN3S
SMILES:   s1cc(cc1-c1nn(c2NCCCCc12)-c1ccc(F)cc1)C
InChI:   InChI=1/C18H18FN3S/c1-12-10-16(23-11-12)17-15-4-2-3-9-20-18(15)22(21-17)14-7-5-13(19)6-8-14/h5-8,10-11,20H,2-4,9H2,1H3

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Potential Energy
Epot(MMFF94)=139.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.427 g/mol  logS: -4.7071  SlogP: 4.79649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063584  Sterimol/B1: 2.49783  Sterimol/B2: 3.70089  Sterimol/B3: 3.82942
  Sterimol/B4: 8.00294  Sterimol/L: 15.2875 
 
 Surface and Volume Properties
  Accessible surface: 561.067  Positive charged surface: 325.814  Negative charged surface: 235.253  Volume: 307.75
  Hydrophobic surface: 526.246  Hydrophilic surface: 34.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.