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ENAMINE-ZINC03438708

 MMsINC code: MMs01442553
Type: Neutral
Formula: C18H17FN4O2S
SMILES:   S(Cc1cc(ccc1OC)C(=O)C)c1nnc(n1N)-c1ccccc1F
InChI:   InChI=1/C18H17FN4O2S/c1-11(24)12-7-8-16(25-2)13(9-12)10-26-18-22-21-17(23(18)20)14-5-3-4-6-15(14)19/h3-9H,10,20H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -6.69764  SlogP: 3.5679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342768  Sterimol/B1: 2.72645  Sterimol/B2: 3.46341  Sterimol/B3: 3.75123
  Sterimol/B4: 8.27093  Sterimol/L: 19.2856 
 
 Surface and Volume Properties
  Accessible surface: 630.89  Positive charged surface: 368.222  Negative charged surface: 262.668  Volume: 334
  Hydrophobic surface: 458.557  Hydrophilic surface: 172.333
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.