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ENAMINE-ZINC05267101

 MMsINC code: MMs01605694
Type: Neutral
Formula: C21H18FN3O3S
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1ncc(n1-c1ccc(F)cc1)C(O)=O
InChI:   InChI=1/C21H18FN3O3S/c1-13-10-14-4-2-3-5-17(14)24(13)19(26)12-29-21-23-11-18(20(27)28)25(21)16-8-6-15(22)7-9-16/h2-9,11,13H,10,12H2,1H3,(H,27,28)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=100.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -6.14893  SlogP: 3.77947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325332  Sterimol/B1: 2.1962  Sterimol/B2: 2.58607  Sterimol/B3: 4.23197
  Sterimol/B4: 8.4593  Sterimol/L: 16.5187 
 
 Surface and Volume Properties
  Accessible surface: 651.63  Positive charged surface: 384.308  Negative charged surface: 267.322  Volume: 361.625
  Hydrophobic surface: 483.108  Hydrophilic surface: 168.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01605695
ENAMINE-ZINC05267101