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IFLAB-ZINC04393539

 MMsINC code: MMs02051871
Type: Neutral
Formula: C17H14FN3O5S
SMILES:   S1(=O)(=O)CC2N(c3cc([N+](=O)[O-])ccc3)C(=O)N(C2C1)c1ccc(F)cc
1
InChI:   InChI=1/C17H14FN3O5S/c18-11-4-6-12(7-5-11)19-15-9-27(25,26)10-16(15)20(17(19)22)13-2-1-3-14(8-13)21(23)24/h1-8,15-16H,9-10H2/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=113.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.379 g/mol  logS: -4.53413  SlogP: 2.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296552  Sterimol/B1: 2.79006  Sterimol/B2: 3.28036  Sterimol/B3: 5.58742
  Sterimol/B4: 6.43074  Sterimol/L: 15.422 
 
 Surface and Volume Properties
  Accessible surface: 557.49  Positive charged surface: 225.803  Negative charged surface: 331.688  Volume: 311.25
  Hydrophobic surface: 375.859  Hydrophilic surface: 181.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.