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ENAMINE-ZINC03339307

 MMsINC code: MMs01382099
Type: Neutral
Formula: C17H14ClFN2OS
SMILES:   Clc1cc(F)ccc1Oc1ncnc2sc3CC(CCc3c12)C
InChI:   InChI=1/C17H14ClFN2OS/c1-9-2-4-11-14(6-9)23-17-15(11)16(20-8-21-17)22-13-5-3-10(19)7-12(13)18/h3,5,7-9H,2,4,6H2,1H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=56.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.829 g/mol  logS: -7.27994  SlogP: 5.40084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744202  Sterimol/B1: 2.55764  Sterimol/B2: 3.81675  Sterimol/B3: 4.52728
  Sterimol/B4: 6.98931  Sterimol/L: 15.7086 
 
 Surface and Volume Properties
  Accessible surface: 547.841  Positive charged surface: 304.394  Negative charged surface: 239.318  Volume: 300
  Hydrophobic surface: 462.769  Hydrophilic surface: 85.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.