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ENAMINE-ZINC06101406

 MMsINC code: MMs01656259
Type: Neutral
Formula: C16H24FN5O3S+2
SMILES:   S(=O)(=O)(NC(Cc1[nH+]c[nH]c1)C(=O)NCC[NH+](C)C)c1ccc(F)cc1
InChI:   InChI=1/C16H22FN5O3S/c1-22(2)8-7-19-16(23)15(9-13-10-18-11-20-13)21-26(24,25)14-5-3-12(17)4-6-14/h3-6,10-11,15,21H,7-9H2,1-2H3,(H,18,20)(H,19,23)/p+2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=36.5203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -2.12603  SlogP: -1.88183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12036  Sterimol/B1: 3.54008  Sterimol/B2: 4.16375  Sterimol/B3: 4.17641
  Sterimol/B4: 9.08604  Sterimol/L: 15.1618 
 
 Surface and Volume Properties
  Accessible surface: 629.571  Positive charged surface: 472.029  Negative charged surface: 157.541  Volume: 352.25
  Hydrophobic surface: 370.542  Hydrophilic surface: 259.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs01656260
ENAMINE-ZINC06101406