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ENAMINE-ZINC02655813

 MMsINC code: MMs01278808
Type: Ionized
Formula: C13H21F2N2O2S+
SMILES:   S(=O)(=O)(NCC(C[NH+](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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.14569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.385 g/mol  logS: -2.29163  SlogP: 0.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19706  Sterimol/B1: 2.81603  Sterimol/B2: 3.73237  Sterimol/B3: 4.93572
  Sterimol/B4: 6.48347  Sterimol/L: 12.8892 
 
 Surface and Volume Properties
  Accessible surface: 489.652  Positive charged surface: 325.787  Negative charged surface: 163.864  Volume: 277.125
  Hydrophobic surface: 369.969  Hydrophilic surface: 119.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01278807
ENAMINE-ZINC02655813