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ENAMINE-ZINC03214662

 MMsINC code: MMs01309053
Type: Neutral
Formula: C15H20IN3O4S
SMILES:   Ic1ccccc1NC(=O)NC(=O)N(S(=O)(=O)C)C1CCCCC1
InChI:   InChI=1/C15H20IN3O4S/c1-24(22,23)19(11-7-3-2-4-8-11)15(21)18-14(20)17-13-10-6-5-9-12(13)16/h5-6,9-11H,2-4,7-8H2,1H3,(H2,17,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.312 g/mol  logS: -4.23648  SlogP: 3.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872135  Sterimol/B1: 2.1935  Sterimol/B2: 3.51598  Sterimol/B3: 4.24058
  Sterimol/B4: 8.54063  Sterimol/L: 14.9385 
 
 Surface and Volume Properties
  Accessible surface: 587.44  Positive charged surface: 292.502  Negative charged surface: 294.938  Volume: 332.75
  Hydrophobic surface: 475.606  Hydrophilic surface: 111.834
 
 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.