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OTAVA-ZINC05016598

 MMsINC code: MMs02587434
Type: Neutral
Formula: C15H16F2N2O4S2
SMILES:   S1CC(NC(=O)C1CC(=O)Nc1ccc(SC(F)F)cc1)C(OC)=O
InChI:   InChI=1/C15H16F2N2O4S2/c1-23-14(22)10-7-24-11(13(21)19-10)6-12(20)18-8-2-4-9(5-3-8)25-15(16)17/h2-5,10-11,15H,6-7H2,1H3,(H,18,20)(H,19,21)/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.431 g/mol  logS: -4.29562  SlogP: 2.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681542  Sterimol/B1: 2.08357  Sterimol/B2: 2.39931  Sterimol/B3: 5.81496
  Sterimol/B4: 7.28023  Sterimol/L: 17.0692 
 
 Surface and Volume Properties
  Accessible surface: 598.544  Positive charged surface: 351.575  Negative charged surface: 246.968  Volume: 318
  Hydrophobic surface: 336.451  Hydrophilic surface: 262.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.