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IFLAB-ZINC04119846

 MMsINC code: MMs02017528
Type: Neutral
Formula: C14H15FN2OS
SMILES:   S(Cc1cc(F)ccc1)C1=NCCN1C(=O)C1CC1
InChI:   InChI=1/C14H15FN2OS/c15-12-3-1-2-10(8-12)9-19-14-16-6-7-17(14)13(18)11-4-5-11/h1-3,8,11H,4-7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.351 g/mol  logS: -3.70762  SlogP: 2.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752453  Sterimol/B1: 2.42591  Sterimol/B2: 3.80333  Sterimol/B3: 5.05728
  Sterimol/B4: 5.95  Sterimol/L: 15.2748 
 
 Surface and Volume Properties
  Accessible surface: 511.861  Positive charged surface: 320.427  Negative charged surface: 191.434  Volume: 261.25
  Hydrophobic surface: 406.045  Hydrophilic surface: 105.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.