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NCID-ZINC06003646

 MMsINC code: MMs02515028
Type: Neutral
Formula: C16H19FN2O4S
SMILES:   S(=O)(CC(OCN1C=C(C)C(=O)NC1=O)CF)c1ccc(cc1)C
InChI:   InChI=1/C16H19FN2O4S/c1-11-3-5-14(6-4-11)24(22)9-13(7-17)23-10-19-8-12(2)15(20)18-16(19)21/h3-6,8,13H,7,9-10H2,1-2H3,(H,18,20,21)/t13-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=33.6103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.402 g/mol  logS: -3.05427  SlogP: 1.87042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14046  Sterimol/B1: 3.8047  Sterimol/B2: 4.6426  Sterimol/B3: 4.90536
  Sterimol/B4: 6.44558  Sterimol/L: 15.4833 
 
 Surface and Volume Properties
  Accessible surface: 577.061  Positive charged surface: 359.063  Negative charged surface: 217.999  Volume: 314.625
  Hydrophobic surface: 415.301  Hydrophilic surface: 161.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.