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ENAMINE-ZINC03345626

 MMsINC code: MMs01386117
Type: Neutral
Formula: C18H13FN4OS2
SMILES:   s1c2cc(F)ccc2nc1NC(=O)CSc1[nH]cc(n1)-c1ccccc1
InChI:   InChI=1/C18H13FN4OS2/c19-12-6-7-13-15(8-12)26-18(21-13)23-16(24)10-25-17-20-9-14(22-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,22)(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.459 g/mol  logS: -7.58568  SlogP: 4.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00130682  Sterimol/B1: 2.37407  Sterimol/B2: 2.37603  Sterimol/B3: 2.72616
  Sterimol/B4: 7.58709  Sterimol/L: 21.2143 
 
 Surface and Volume Properties
  Accessible surface: 630.356  Positive charged surface: 319.615  Negative charged surface: 310.741  Volume: 332
  Hydrophobic surface: 446.933  Hydrophilic surface: 183.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.