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ENAMINE-ZINC03214892

 MMsINC code: MMs01309191
Type: Neutral
Formula: C13H18IN3O4S
SMILES:   Ic1ccccc1NC(=O)NC(=O)N(S(=O)(=O)C)CCCC
InChI:   InChI=1/C13H18IN3O4S/c1-3-4-9-17(22(2,20)21)13(19)16-12(18)15-11-8-6-5-7-10(11)14/h5-8H,3-4,9H2,1-2H3,(H2,15,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.27524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.274 g/mol  logS: -3.80954  SlogP: 2.5944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791994  Sterimol/B1: 2.06689  Sterimol/B2: 2.48813  Sterimol/B3: 5.44781
  Sterimol/B4: 8.37235  Sterimol/L: 14.902 
 
 Surface and Volume Properties
  Accessible surface: 585.549  Positive charged surface: 289.995  Negative charged surface: 295.554  Volume: 311.375
  Hydrophobic surface: 439.108  Hydrophilic surface: 146.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.