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IBS-ZINC05215480

 MMsINC code: MMs01931769
Type: Neutral
Formula: C14H15FN2OS
SMILES:   S1CCN(CC1)CC(=O)c1c2cc(F)ccc2[nH]c1
InChI:   InChI=1/C14H15FN2OS/c15-10-1-2-13-11(7-10)12(8-16-13)14(18)9-17-3-5-19-6-4-17/h1-2,7-8,16H,3-6,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.351 g/mol  logS: -3.31328  SlogP: 2.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040403  Sterimol/B1: 3.16552  Sterimol/B2: 3.47406  Sterimol/B3: 3.73738
  Sterimol/B4: 5.09911  Sterimol/L: 15.1344 
 
 Surface and Volume Properties
  Accessible surface: 484.817  Positive charged surface: 297.814  Negative charged surface: 180.916  Volume: 253.375
  Hydrophobic surface: 375.148  Hydrophilic surface: 109.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01931770
IBS-ZINC05215480