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PUBCHEM-ZINC04102191

 MMsINC code: MMs03091681
Type: Neutral
Formula: C23H22N2O6S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(C(Oc1ccccc1)=O)c1ccccc1
InChI:   InChI=1/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15-,16-,17+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.503 g/mol  logS: -5.49467  SlogP: 2.0075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733791  Sterimol/B1: 2.30637  Sterimol/B2: 5.35521  Sterimol/B3: 5.66624
  Sterimol/B4: 6.40114  Sterimol/L: 18.5166 
 
 Surface and Volume Properties
  Accessible surface: 691.297  Positive charged surface: 353.178  Negative charged surface: 303.387  Volume: 405.625
  Hydrophobic surface: 467.751  Hydrophilic surface: 223.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03091682
PUBCHEM-ZINC04102191