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IBS-ZINC04088902

 MMsINC code: MMs01879941
Type: Ionized
Formula: C20H17N2O4S-
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)/p-1/t15-,16+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.8271  SlogP: 0.82927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118405  Sterimol/B1: 2.39333  Sterimol/B2: 3.5751  Sterimol/B3: 4.43283
  Sterimol/B4: 8.6026  Sterimol/L: 15.6725 
 
 Surface and Volume Properties
  Accessible surface: 579.542  Positive charged surface: 303.604  Negative charged surface: 275.938  Volume: 344.875
  Hydrophobic surface: 401.434  Hydrophilic surface: 178.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01879940
IBS-ZINC04088902