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ENAMINE-ZINC02652448

 MMsINC code: MMs01276335
Type: Neutral
Formula: C15H18FN3O2S
SMILES:   S1CCN=C1NC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C
InChI:   InChI=1/C15H18FN3O2S/c1-9(2)12(14(21)19-15-17-7-8-22-15)18-13(20)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H,17,19,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -4.40807  SlogP: 1.7991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07906  Sterimol/B1: 2.08933  Sterimol/B2: 3.69027  Sterimol/B3: 5.21535
  Sterimol/B4: 6.38912  Sterimol/L: 16.4196 
 
 Surface and Volume Properties
  Accessible surface: 554.586  Positive charged surface: 338.473  Negative charged surface: 216.113  Volume: 291.125
  Hydrophobic surface: 396.481  Hydrophilic surface: 158.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.