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CHEMDIV-ZINC02907936

 MMsINC code: MMs00888866
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   S(=O)(=O)(NCC(Nc1ccc(S(=O)(=O)N)cc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H21N3O4S2/c21-28(24,25)18-13-11-17(12-14-18)23-20(16-7-3-1-4-8-16)15-22-29(26,27)19-9-5-2-6-10-19/h1-14,20,22-23H,15H2,(H2,21,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -4.80817  SlogP: 2.5612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108126  Sterimol/B1: 2.55687  Sterimol/B2: 3.59659  Sterimol/B3: 4.64747
  Sterimol/B4: 9.88396  Sterimol/L: 17.959 
 
 Surface and Volume Properties
  Accessible surface: 688.324  Positive charged surface: 342.281  Negative charged surface: 346.043  Volume: 377.5
  Hydrophobic surface: 472.995  Hydrophilic surface: 215.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00888867
CHEMDIV-ZINC02907936