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CHEMDIV-ZINC03660062

 MMsINC code: MMs00915618
Type: Neutral
Formula: C11H14IN3O4S
SMILES:   Ic1ccc(S(=O)(=O)NCC(=O)NCC(=O)NC)cc1
InChI:   InChI=1/C11H14IN3O4S/c1-13-10(16)6-14-11(17)7-15-20(18,19)9-4-2-8(12)3-5-9/h2-5,15H,6-7H2,1H3,(H,13,16)(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.22 g/mol  logS: -2.55952  SlogP: -0.5683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518758  Sterimol/B1: 3.54979  Sterimol/B2: 4.06784  Sterimol/B3: 4.69911
  Sterimol/B4: 6.02164  Sterimol/L: 17.5091 
 
 Surface and Volume Properties
  Accessible surface: 559.492  Positive charged surface: 293.482  Negative charged surface: 266.009  Volume: 277.25
  Hydrophobic surface: 362.019  Hydrophilic surface: 197.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.