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CHEMDIV-ZINC03017758

 MMsINC code: MMs00902474
Type: Neutral
Formula: C21H30N2O4S2
SMILES:   S(=O)(=O)(NC(CC)C)c1ccc(cc1)Cc1ccc(S(=O)(=O)NC(CC)C)cc1
InChI:   InChI=1/C21H30N2O4S2/c1-5-16(3)22-28(24,25)20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)29(26,27)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.613 g/mol  logS: -4.8896  SlogP: 3.43097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573174  Sterimol/B1: 2.42782  Sterimol/B2: 3.12196  Sterimol/B3: 4.83439
  Sterimol/B4: 6.43703  Sterimol/L: 20.0476 
 
 Surface and Volume Properties
  Accessible surface: 699.896  Positive charged surface: 424.458  Negative charged surface: 275.439  Volume: 410.5
  Hydrophobic surface: 472.888  Hydrophilic surface: 227.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.