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PUBCHEM-ZINC02899413

 MMsINC code: MMs02956193
Type: Neutral
Formula: C18H18N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChI:   InChI=1/C18H18N4O5S3/c1-22(2)30(26,27)16-7-3-13(4-8-16)17(23)20-14-5-9-15(10-6-14)29(24,25)21-18-19-11-12-28-18/h3-12H,1-2H3,(H,19,21)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.563 g/mol  logS: -4.40164  SlogP: 2.4465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344436  Sterimol/B1: 3.13642  Sterimol/B2: 3.52902  Sterimol/B3: 4.59711
  Sterimol/B4: 6.71796  Sterimol/L: 20.0029 
 
 Surface and Volume Properties
  Accessible surface: 674.28  Positive charged surface: 378.522  Negative charged surface: 295.757  Volume: 382.125
  Hydrophobic surface: 469.222  Hydrophilic surface: 205.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.