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PUBCHEM-ZINC02881634

 MMsINC code: MMs02952540
Type: Neutral
Formula: C25H24N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(cc3C)C)c(c
c2)C)cc1
InChI:   InChI=1/C25H24N4O5S3/c1-16-4-11-22(18(3)14-16)28-37(33,34)23-15-19(6-5-17(23)2)24(30)27-20-7-9-21(10-8-20)36(31,32)29-25-26-12-13-35-25/h4-15,28H,1-3H3,(H,26,29)(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.688 g/mol  logS: -6.94478  SlogP: 4.92226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922999  Sterimol/B1: 2.26104  Sterimol/B2: 4.39812  Sterimol/B3: 5.47134
  Sterimol/B4: 9.99925  Sterimol/L: 19.1463 
 
 Surface and Volume Properties
  Accessible surface: 789.136  Positive charged surface: 409.996  Negative charged surface: 379.141  Volume: 473.75
  Hydrophobic surface: 571.2  Hydrophilic surface: 217.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.