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CHEMDIV-ZINC06751085

 MMsINC code: MMs01013962
Type: Neutral
Formula: C13H17FN2O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(F)cc1)N1CC(CCC1)C(O)=O
InChI:   InChI=1/C13H17FN2O4S/c1-15(12-6-4-11(14)5-7-12)21(19,20)16-8-2-3-10(9-16)13(17)18/h4-7,10H,2-3,8-9H2,1H3,(H,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.353 g/mol  logS: -1.67099  SlogP: 1.3033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070392  Sterimol/B1: 2.07607  Sterimol/B2: 3.06659  Sterimol/B3: 3.8895
  Sterimol/B4: 7.16093  Sterimol/L: 14.8776 
 
 Surface and Volume Properties
  Accessible surface: 494.243  Positive charged surface: 295.588  Negative charged surface: 198.655  Volume: 267.5
  Hydrophobic surface: 354.603  Hydrophilic surface: 139.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01013963
CHEMDIV-ZINC06751085