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ENAMINE-ZINC00953255

MMsINC code: MMs01236707

Type: Neutral
Formula: C17H19IN2O3S2
SMILES:   Ic1ccc(NC(=O)C2CCN(S(=O)(=O)c3sccc3)CC2)cc1C
InChI:   InChI=1/C17H19IN2O3S2/c1-12-11-14(4-5-15(12)18)19-17(21)13-6-8-20(9-7-13)25(22,23)16-3-2-10-24-16/h2-5,10-11,13H,6-9H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.386 g/mol  logS: -4.72073  SlogP: 3.70052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313442  Sterimol/B1: 2.29547  Sterimol/B2: 3.23474  Sterimol/B3: 3.76745
  Sterimol/B4: 6.23322  Sterimol/L: 20.7097 
 
 Surface and Volume Properties
  Accessible surface: 638.198  Positive charged surface: 305.878  Negative charged surface: 332.32  Volume: 356.875
  Hydrophobic surface: 549.391  Hydrophilic surface: 88.807
 
 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: no related molecules available.