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MDPI-ZINC03849196

 MMsINC code: MMs02182299
Type: Neutral
Formula: C17H10F3N7O2S
SMILES:   s1cccc1C1=Nc2n(nc(N)c2N=Nc2cc([N+](=O)[O-])ccc2)C(=C1)C(F)(F
)F
InChI:   InChI=1/C17H10F3N7O2S/c18-17(19,20)13-8-11(12-5-2-6-30-12)22-16-14(15(21)25-26(13)16)24-23-9-3-1-4-10(7-9)27(28)29/h1-8H,(H2,21,25)/b24-23+

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Potential Energy
Epot(MMFF94)=103.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.374 g/mol  logS: -6.57477  SlogP: 5.8079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00360351  Sterimol/B1: 2.63175  Sterimol/B2: 2.64437  Sterimol/B3: 3.99296
  Sterimol/B4: 7.97565  Sterimol/L: 17.9281 
 
 Surface and Volume Properties
  Accessible surface: 634.107  Positive charged surface: 221.168  Negative charged surface: 412.939  Volume: 337.125
  Hydrophobic surface: 360.589  Hydrophilic surface: 273.518
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.