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PUBCHEM-ZINC06490960

 MMsINC code: MMs03764607
Type: Neutral
Formula: C15H16F2N4O4S
SMILES:   S(=O)(=O)(N1CC(OC(Cn2ncnc2)(c2ccc(F)cc2F)C1C)=O)C
InChI:   InChI=1/C15H16F2N4O4S/c1-10-15(7-20-9-18-8-19-20,12-4-3-11(16)5-13(12)17)25-14(22)6-21(10)26(2,23)24/h3-5,8-10H,6-7H2,1-2H3/t10-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=80.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.379 g/mol  logS: -3.00351  SlogP: 1.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235627  Sterimol/B1: 2.93177  Sterimol/B2: 3.05118  Sterimol/B3: 5.05206
  Sterimol/B4: 6.89128  Sterimol/L: 13.0102 
 
 Surface and Volume Properties
  Accessible surface: 528.625  Positive charged surface: 294.312  Negative charged surface: 234.313  Volume: 311.5
  Hydrophobic surface: 351.177  Hydrophilic surface: 177.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.