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PUBCHEM-ZINC03696942

 MMsINC code: MMs03046615
Type: Neutral
Formula: C18H18FN3S
SMILES:   s1c(ccc1C)-c1nn(c2NCCCCc12)-c1ccccc1F
InChI:   InChI=1/C18H18FN3S/c1-12-9-10-16(23-12)17-13-6-4-5-11-20-18(13)22(21-17)15-8-3-2-7-14(15)19/h2-3,7-10,20H,4-6,11H2,1H3

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Potential Energy
Epot(MMFF94)=141.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.427 g/mol  logS: -4.86002  SlogP: 4.79649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642159  Sterimol/B1: 2.89253  Sterimol/B2: 3.34489  Sterimol/B3: 4.1663
  Sterimol/B4: 7.03695  Sterimol/L: 15.9518 
 
 Surface and Volume Properties
  Accessible surface: 562.242  Positive charged surface: 335.421  Negative charged surface: 226.821  Volume: 307.5
  Hydrophobic surface: 522.961  Hydrophilic surface: 39.281
 
 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.