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ENAMINE-ZINC05958373

 MMsINC code: MMs01648651
Type: Neutral
Formula: C17H15FN4O2S
SMILES:   s1c2c(ncnc2N2CC(O)CC2C(=O)N)cc1-c1ccc(F)cc1
InChI:   InChI=1/C17H15FN4O2S/c18-10-3-1-9(2-4-10)14-6-12-15(25-14)17(21-8-20-12)22-7-11(23)5-13(22)16(19)24/h1-4,6,8,11,13,23H,5,7H2,(H2,19,24)/t11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=129.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -5.11243  SlogP: 1.9223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632174  Sterimol/B1: 3.28085  Sterimol/B2: 3.76272  Sterimol/B3: 4.31579
  Sterimol/B4: 6.97061  Sterimol/L: 16.7373 
 
 Surface and Volume Properties
  Accessible surface: 564.312  Positive charged surface: 332.839  Negative charged surface: 231.473  Volume: 307.25
  Hydrophobic surface: 350.083  Hydrophilic surface: 214.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.