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PUBCHEM-ZINC00677674

 MMsINC code: MMs02725949
Type: Neutral
Formula: C26H27IN2O4S
SMILES:   Ic1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cc3CCCCc3cc2OC)cc1
InChI:   InChI=1/C26H27IN2O4S/c1-33-25-17-20-10-6-5-9-19(20)16-23(25)28-26(30)24(15-18-7-3-2-4-8-18)29-34(31,32)22-13-11-21(27)12-14-22/h2-4,7-8,11-14,16-17,24,29H,5-6,9-10,15H2,1H3,(H,28,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 590.482 g/mol  logS: -7.9668  SlogP: 4.70681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077277  Sterimol/B1: 2.39362  Sterimol/B2: 4.95115  Sterimol/B3: 4.95376
  Sterimol/B4: 9.03296  Sterimol/L: 19.6549 
 
 Surface and Volume Properties
  Accessible surface: 751.286  Positive charged surface: 443.606  Negative charged surface: 307.68  Volume: 471.25
  Hydrophobic surface: 653.542  Hydrophilic surface: 97.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.