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PUBCHEM-ZINC03839590

 MMsINC code: MMs03077666
Type: Neutral
Formula: C15H17FN2O2S
SMILES:   S(Cc1ccc(F)cc1)C1C2N(CC1)C(=O)CN(C)C2=O
InChI:   InChI=1/C15H17FN2O2S/c1-17-8-13(19)18-7-6-12(14(18)15(17)20)21-9-10-2-4-11(16)5-3-10/h2-5,12,14H,6-9H2,1H3/t12-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.377 g/mol  logS: -3.27791  SlogP: 1.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050312  Sterimol/B1: 2.25519  Sterimol/B2: 3.15121  Sterimol/B3: 3.41825
  Sterimol/B4: 7.41889  Sterimol/L: 15.8597 
 
 Surface and Volume Properties
  Accessible surface: 525.853  Positive charged surface: 346.467  Negative charged surface: 179.386  Volume: 279.875
  Hydrophobic surface: 424.022  Hydrophilic surface: 101.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.