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CHEMDIV-ZINC06749337

 MMsINC code: MMs01011991
Type: Tautomer
Formula: C21H22N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CC\N=C/1\C(C(=O)C\1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H22N2O4S/c1-13(2)15-5-7-16(8-6-15)18-19(21(25)20(18)24)23-12-11-14-3-9-17(10-4-14)28(22,26)27/h3-10,13,18H,11-12H2,1-2H3,(H2,22,26,27)/b23-19-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -6.09247  SlogP: 2.37647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534281  Sterimol/B1: 3.02523  Sterimol/B2: 3.84019  Sterimol/B3: 4.87002
  Sterimol/B4: 6.35629  Sterimol/L: 20.9372 
 
 Surface and Volume Properties
  Accessible surface: 682.305  Positive charged surface: 353.063  Negative charged surface: 313.05  Volume: 366.75
  Hydrophobic surface: 409.802  Hydrophilic surface: 272.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01011990
CHEMDIV-ZINC06749337