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ENAMINE-ZINC03451040

 MMsINC code: MMs01450610
Type: Neutral
Formula: C23H17FN4O3S2
SMILES:   s1cc(c2c1N=C(SCC(=O)N1CC(=O)Nc3c1cccc3)N(C)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C23H17FN4O3S2/c1-27-22(31)20-15(13-6-8-14(24)9-7-13)11-32-21(20)26-23(27)33-12-19(30)28-10-18(29)25-16-4-2-3-5-17(16)28/h2-9,11H,10,12H2,1H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.544 g/mol  logS: -8.06104  SlogP: 4.3458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196427  Sterimol/B1: 1.969  Sterimol/B2: 3.09272  Sterimol/B3: 3.42546
  Sterimol/B4: 8.32396  Sterimol/L: 21.9619 
 
 Surface and Volume Properties
  Accessible surface: 708.99  Positive charged surface: 382.524  Negative charged surface: 326.467  Volume: 405.375
  Hydrophobic surface: 551.76  Hydrophilic surface: 157.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.