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ASINEX-ZINC00845736

 MMsINC code: MMs00189907
Type: Neutral
Formula: C14H15IN2O2S3
SMILES:   Ic1sc(SC)c(c1)\C=N\N(S(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C14H15IN2O2S3/c1-10-4-6-12(7-5-10)22(18,19)17(2)16-9-11-8-13(15)21-14(11)20-3/h4-9H,1-3H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.388 g/mol  logS: -5.88712  SlogP: 4.03762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141406  Sterimol/B1: 3.6172  Sterimol/B2: 3.62327  Sterimol/B3: 6.0646
  Sterimol/B4: 7.0114  Sterimol/L: 16.7258 
 
 Surface and Volume Properties
  Accessible surface: 605.405  Positive charged surface: 275.341  Negative charged surface: 330.064  Volume: 332.875
  Hydrophobic surface: 519.447  Hydrophilic surface: 85.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.