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PHARMEK-ZINC01099265

 MMsINC code: MMs02618501
Type: Neutral
Formula: C24H17N3O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N2C(=O)c3c(ccc(Oc4ccc(cc4)C)c3)C2=O)c
c1
InChI:   InChI=1/C24H17N3O5S2/c1-15-2-6-17(7-3-15)32-18-8-11-20-21(14-18)23(29)27(22(20)28)16-4-9-19(10-5-16)34(30,31)26-24-25-12-13-33-24/h2-14H,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.548 g/mol  logS: -7.14843  SlogP: 4.84522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615887  Sterimol/B1: 2.43131  Sterimol/B2: 5.05392  Sterimol/B3: 5.21437
  Sterimol/B4: 6.38126  Sterimol/L: 21.0437 
 
 Surface and Volume Properties
  Accessible surface: 723.952  Positive charged surface: 375.364  Negative charged surface: 348.588  Volume: 413.875
  Hydrophobic surface: 542.324  Hydrophilic surface: 181.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.