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ENAMINE-ZINC03443072

 MMsINC code: MMs01445445
Type: Neutral
Formula: C16H11FN2O3S
SMILES:   S(Cc1cc(F)ccc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C16H11FN2O3S/c17-12-3-1-2-10(6-12)8-23-16-19-18-15(22-16)11-4-5-13-14(7-11)21-9-20-13/h1-7H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.339 g/mol  logS: -6.99303  SlogP: 4.1631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309171  Sterimol/B1: 2.49373  Sterimol/B2: 3.69078  Sterimol/B3: 3.9057
  Sterimol/B4: 5.06122  Sterimol/L: 19.7485 
 
 Surface and Volume Properties
  Accessible surface: 562.137  Positive charged surface: 293.762  Negative charged surface: 268.375  Volume: 280
  Hydrophobic surface: 396.325  Hydrophilic surface: 165.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.