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CHEMDIV-ZINC02457910

 MMsINC code: MMs00876475
Type: Neutral
Formula: C18H14N4O6S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CN2S(=O)(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C18H14N4O6S3/c23-16(11-22-17(24)14-3-1-2-4-15(14)31(22,27)28)20-12-5-7-13(8-6-12)30(25,26)21-18-19-9-10-29-18/h1-10H,11H2,(H,19,21)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.53 g/mol  logS: -4.95611  SlogP: 1.7271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532021  Sterimol/B1: 3.12935  Sterimol/B2: 4.11388  Sterimol/B3: 4.81767
  Sterimol/B4: 5.48441  Sterimol/L: 20.102 
 
 Surface and Volume Properties
  Accessible surface: 678.128  Positive charged surface: 329.579  Negative charged surface: 348.549  Volume: 372.5
  Hydrophobic surface: 421.334  Hydrophilic surface: 256.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.