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PUBCHEM-ZINC05856488

 MMsINC code: MMs03419925
Type: Neutral
Formula: C11H14FN3O5S
SMILES:   S1CC(OC1COCO)N1C=C(F)C(=NC1=O)NC(=O)C
InChI:   InChI=1/C11H14FN3O5S/c1-6(17)13-10-7(12)2-15(11(18)14-10)8-4-21-9(20-8)3-19-5-16/h2,8-9,16H,3-5H2,1H3,(H,13,14,17,18)/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.313 g/mol  logS: -1.87616  SlogP: 0.2584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554656  Sterimol/B1: 2.85806  Sterimol/B2: 3.243  Sterimol/B3: 3.65791
  Sterimol/B4: 6.71197  Sterimol/L: 14.6566 
 
 Surface and Volume Properties
  Accessible surface: 524.438  Positive charged surface: 345.042  Negative charged surface: 179.395  Volume: 260.125
  Hydrophobic surface: 313  Hydrophilic surface: 211.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.