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CHEMBLOCK-ZINC01423270

 MMsINC code: MMs00519570
Type: Neutral
Formula: C19H18N2O6S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H18N2O6S/c1-12-6-8-13(9-7-12)28(26,27)21-16(10-11-17(21)22)18(23)20-15-5-3-2-4-14(15)19(24)25/h2-9,16H,10-11H2,1H3,(H,20,23)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.427 g/mol  logS: -4.37635  SlogP: 2.01162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098267  Sterimol/B1: 3.24607  Sterimol/B2: 3.71679  Sterimol/B3: 4.62146
  Sterimol/B4: 8.73893  Sterimol/L: 16.4292 
 
 Surface and Volume Properties
  Accessible surface: 609.969  Positive charged surface: 335.718  Negative charged surface: 274.251  Volume: 345
  Hydrophobic surface: 437.4  Hydrophilic surface: 172.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00519571
CHEMBLOCK-ZINC01423270