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IFLAB-ZINC04393546

 MMsINC code: MMs02051877
Type: Neutral
Formula: C17H14FN3O5S
SMILES:   S1(=O)(=O)CC2N(c3ccc([N+](=O)[O-])cc3)C(=O)N(C2C1)c1ccc(F)cc
1
InChI:   InChI=1/C17H14FN3O5S/c18-11-1-3-12(4-2-11)19-15-9-27(25,26)10-16(15)20(17(19)22)13-5-7-14(8-6-13)21(23)24/h1-8,15-16H,9-10H2/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=104.846 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: 0.0356278  Sterimol/B1: 3.19196  Sterimol/B2: 3.64369  Sterimol/B3: 3.7874
  Sterimol/B4: 7.86822  Sterimol/L: 16.7693 
 
 Surface and Volume Properties
  Accessible surface: 557.688  Positive charged surface: 234.522  Negative charged surface: 323.165  Volume: 310.375
  Hydrophobic surface: 376.375  Hydrophilic surface: 181.313
 
 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.