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ANALYTICONDISCOVERY-ZINC03839586

 MMsINC code: MMs00026672
Type: Neutral
Formula: C15H18FNO3S2
SMILES:   S(Cc1ccc(F)cc1)C1CCN(C(=O)CSC)C1C(O)=O
InChI:   InChI=1/C15H18FNO3S2/c1-21-9-13(18)17-7-6-12(14(17)15(19)20)22-8-10-2-4-11(16)5-3-10/h2-5,12,14H,6-9H2,1H3,(H,19,20)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.443 g/mol  logS: -4.05021  SlogP: 2.7424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446482  Sterimol/B1: 2.84758  Sterimol/B2: 3.02354  Sterimol/B3: 4.0125
  Sterimol/B4: 6.75151  Sterimol/L: 19.2088 
 
 Surface and Volume Properties
  Accessible surface: 585.527  Positive charged surface: 330.743  Negative charged surface: 254.784  Volume: 304.75
  Hydrophobic surface: 415.08  Hydrophilic surface: 170.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00026673
ANALYTICONDISCOVERY-ZINC03839586