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NCID-ZINC01597145

 MMsINC code: MMs02251063
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(=O)(=O)(NC(CCC(=O)Nc1ccc(OC)cc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O6S/c1-13-3-9-16(10-4-13)28(25,26)21-17(19(23)24)11-12-18(22)20-14-5-7-15(27-2)8-6-14/h3-10,17,21H,11-12H2,1-2H3,(H,20,22)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -3.82312  SlogP: 2.15402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683851  Sterimol/B1: 2.16588  Sterimol/B2: 3.11396  Sterimol/B3: 5.14558
  Sterimol/B4: 10.6792  Sterimol/L: 17.7791 
 
 Surface and Volume Properties
  Accessible surface: 665.697  Positive charged surface: 402.65  Negative charged surface: 263.047  Volume: 363.125
  Hydrophobic surface: 457.254  Hydrophilic surface: 208.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02251064
NCID-ZINC01597145