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ENAMINE-ZINC02655813

 MMsINC code: MMs01278807
Type: Neutral
Formula: C13H20F2N2O2S
SMILES:   S(=O)(=O)(NCC(CN(C)C)(C)C)c1ccc(F)cc1F
InChI:   InChI=1/C13H20F2N2O2S/c1-13(2,9-17(3)4)8-16-20(18,19)12-6-5-10(14)7-11(12)15/h5-7,16H,8-9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.377 g/mol  logS: -2.31602  SlogP: 1.8309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128503  Sterimol/B1: 2.66337  Sterimol/B2: 4.03749  Sterimol/B3: 4.42834
  Sterimol/B4: 6.24396  Sterimol/L: 13.9781 
 
 Surface and Volume Properties
  Accessible surface: 501.011  Positive charged surface: 308.108  Negative charged surface: 192.903  Volume: 273.25
  Hydrophobic surface: 399.379  Hydrophilic surface: 101.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01278808
ENAMINE-ZINC02655813