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PUBCHEM-ZINC00946944

 MMsINC code: MMs02744028
Type: Neutral
Formula: C21H23N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2cc(C)c(cc2)C(C)C)cc1
InChI:   InChI=1/C21H23N3O4S2/c1-14(2)19-9-6-17(12-15(19)3)28-13-20(25)23-16-4-7-18(8-5-16)30(26,27)24-21-22-10-11-29-21/h4-12,14H,13H2,1-3H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.564 g/mol  logS: -6.54318  SlogP: 4.39322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268141  Sterimol/B1: 2.77345  Sterimol/B2: 3.54578  Sterimol/B3: 3.72495
  Sterimol/B4: 7.41421  Sterimol/L: 21.1959 
 
 Surface and Volume Properties
  Accessible surface: 716.042  Positive charged surface: 420.72  Negative charged surface: 295.322  Volume: 395.75
  Hydrophobic surface: 506.819  Hydrophilic surface: 209.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.