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PUBCHEM-ZINC02970788

 MMsINC code: MMs02969533
Type: Ionized
Formula: C23H15FN3O4S-
SMILES:   S=C1Nc2c(ccc(c2)C(=O)NCc2ccc(cc2)C(=O)[O-])C(=O)N1c1ccc(F)cc
1
InChI:   InChI=1/C23H16FN3O4S/c24-16-6-8-17(9-7-16)27-21(29)18-10-5-15(11-19(18)26-23(27)32)20(28)25-12-13-1-3-14(4-2-13)22(30)31/h1-11H,12H2,(H,25,28)(H,26,32)(H,30,31)/p-1

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Potential Energy
Epot(MMFF94)=83.4136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.454 g/mol  logS: -7.32959  SlogP: 2.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032199  Sterimol/B1: 2.6425  Sterimol/B2: 4.57563  Sterimol/B3: 4.8476
  Sterimol/B4: 5.38819  Sterimol/L: 21.2775 
 
 Surface and Volume Properties
  Accessible surface: 699.609  Positive charged surface: 323.885  Negative charged surface: 375.724  Volume: 387.875
  Hydrophobic surface: 444.943  Hydrophilic surface: 254.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02969532
PUBCHEM-ZINC02970788