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CHEMBRIDGE-ZINC00472560

 MMsINC code: MMs00627648
Type: Neutral
Formula: C13H15FN2O2S
SMILES:   S=C(NC(=O)c1ccccc1F)NCC1OCCC1
InChI:   InChI=1/C13H15FN2O2S/c14-11-6-2-1-5-10(11)12(17)16-13(19)15-8-9-4-3-7-18-9/h1-2,5-6,9H,3-4,7-8H2,(H2,15,16,17,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=76.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.339 g/mol  logS: -3.9845  SlogP: 1.609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230837  Sterimol/B1: 2.54789  Sterimol/B2: 2.82488  Sterimol/B3: 3.33892
  Sterimol/B4: 6.62626  Sterimol/L: 16.7463 
 
 Surface and Volume Properties
  Accessible surface: 504.895  Positive charged surface: 307.919  Negative charged surface: 196.976  Volume: 252.625
  Hydrophobic surface: 387.705  Hydrophilic surface: 117.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.