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PUBCHEM-ZINC01988208

 MMsINC code: MMs02837808
Type: Neutral
Formula: C21H13ClF3N5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1cc(ccc1)C
(F)(F)F
InChI:   InChI=1/C21H13ClF3N5O4S/c22-16-17(19(32)30(18(16)31)14-4-1-3-12(11-14)21(23,24)25)28-13-5-7-15(8-6-13)35(33,34)29-20-26-9-2-10-27-20/h1-11,28H,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.879 g/mol  logS: -7.23312  SlogP: 4.1523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114294  Sterimol/B1: 2.55467  Sterimol/B2: 5.49422  Sterimol/B3: 5.84964
  Sterimol/B4: 8.4877  Sterimol/L: 17.5976 
 
 Surface and Volume Properties
  Accessible surface: 707.608  Positive charged surface: 301.311  Negative charged surface: 406.298  Volume: 397.125
  Hydrophobic surface: 416.242  Hydrophilic surface: 291.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.