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CHEMDIV-ZINC02949030

 MMsINC code: MMs00896964
Type: Neutral
Formula: C20H20F2N4OS
SMILES:   S(CC(=O)NCCCC)c1nc(Nc2cc(F)c(F)cc2)c2c(n1)cccc2
InChI:   InChI=1/C20H20F2N4OS/c1-2-3-10-23-18(27)12-28-20-25-17-7-5-4-6-14(17)19(26-20)24-13-8-9-15(21)16(22)11-13/h4-9,11H,2-3,10,12H2,1H3,(H,23,27)(H,24,25,26)

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Potential Energy
Epot(MMFF94)=60.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.469 g/mol  logS: -7.49587  SlogP: 4.66  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129178  Sterimol/B1: 2.74375  Sterimol/B2: 2.99071  Sterimol/B3: 6.66528
  Sterimol/B4: 7.27222  Sterimol/L: 20.1098 
 
 Surface and Volume Properties
  Accessible surface: 688.866  Positive charged surface: 405.247  Negative charged surface: 278.366  Volume: 362.375
  Hydrophobic surface: 543.417  Hydrophilic surface: 145.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.