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PUBCHEM-ZINC02843530

 MMsINC code: MMs02935948
Type: Neutral
Formula: C20H17N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2oc3c(cc(cc3)C)c2C)cc1
InChI:   InChI=1/C20H17N3O4S2/c1-12-3-8-17-16(11-12)13(2)18(27-17)19(24)22-14-4-6-15(7-5-14)29(25,26)23-20-21-9-10-28-20/h3-11H,1-2H3,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -6.72072  SlogP: 4.55924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699889  Sterimol/B1: 3.94718  Sterimol/B2: 4.79455  Sterimol/B3: 4.87289
  Sterimol/B4: 5.41907  Sterimol/L: 18.9928 
 
 Surface and Volume Properties
  Accessible surface: 664.915  Positive charged surface: 369.364  Negative charged surface: 290.5  Volume: 368
  Hydrophobic surface: 505.105  Hydrophilic surface: 159.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.