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PUBCHEM-ZINC06911884

MMsINC code: MMs03901533

Type: Neutral
Formula: C18H22FN3O4S
SMILES:   S(CCC(NC(=O)c1n(c2c(c1)cc(F)cc2)C)C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C18H22FN3O4S/c1-10(18(25)26)20-16(23)13(6-7-27-3)21-17(24)15-9-11-8-12(19)4-5-14(11)22(15)2/h4-5,8-10,13H,6-7H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -3.85209  SlogP: 2.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066249  Sterimol/B1: 2.63738  Sterimol/B2: 2.74719  Sterimol/B3: 4.79442
  Sterimol/B4: 9.73934  Sterimol/L: 18.6051 
 
 Surface and Volume Properties
  Accessible surface: 659.018  Positive charged surface: 374.366  Negative charged surface: 279.385  Volume: 353.875
  Hydrophobic surface: 448.581  Hydrophilic surface: 210.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03901534
PUBCHEM-ZINC06911884