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IBS-ZINC04088902

 MMsINC code: MMs01879940
Type: Neutral
Formula: C20H18N2O4S
SMILES:   S1CC(N2C1c1c(cccc1)C2=O)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H18N2O4S/c23-17(21-15(20(25)26)10-12-6-2-1-3-7-12)16-11-27-19-14-9-5-4-8-13(14)18(24)22(16)19/h1-9,15-16,19H,10-11H2,(H,21,23)(H,25,26)/t15-,16+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -4.56665  SlogP: 2.16397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910687  Sterimol/B1: 2.56246  Sterimol/B2: 3.50712  Sterimol/B3: 4.51921
  Sterimol/B4: 9.2181  Sterimol/L: 15.4583 
 
 Surface and Volume Properties
  Accessible surface: 607.952  Positive charged surface: 324.707  Negative charged surface: 283.245  Volume: 343.5
  Hydrophobic surface: 415.58  Hydrophilic surface: 192.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01879941
IBS-ZINC04088902