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PUBCHEM-ZINC02050624

 MMsINC code: MMs02866464
Type: Neutral
Formula: C20H23F6N5O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(NC(=O)CC(C)C)(C(F)(F)F)C(
F)(F)F)cc1
InChI:   InChI=1/C20H23F6N5O3S/c1-11(2)9-16(32)30-18(19(21,22)23,20(24,25)26)29-14-5-7-15(8-6-14)35(33,34)31-17-27-12(3)10-13(4)28-17/h5-8,10-11,29H,9H2,1-4H3,(H,30,32)(H,27,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.49 g/mol  logS: -6.60864  SlogP: 5.12914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186413  Sterimol/B1: 2.43323  Sterimol/B2: 5.13375  Sterimol/B3: 6.06809
  Sterimol/B4: 7.50099  Sterimol/L: 16.388 
 
 Surface and Volume Properties
  Accessible surface: 678.538  Positive charged surface: 343.607  Negative charged surface: 334.931  Volume: 412.5
  Hydrophobic surface: 369.821  Hydrophilic surface: 308.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.