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IBS-ZINC00708544

 MMsINC code: MMs01757325
Type: Ionized
Formula: C20H16NO3S-
SMILES:   s1cc(-c2ccc(cc2)C)c(C(=O)[O-])c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C20H17NO3S/c1-12-6-8-14(9-7-12)16-11-25-19(17(16)20(23)24)21-18(22)15-5-3-4-13(2)10-15/h3-11H,1-2H3,(H,21,22)(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -6.92395  SlogP: 3.64774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294572  Sterimol/B1: 3.37692  Sterimol/B2: 3.71971  Sterimol/B3: 3.7223
  Sterimol/B4: 5.32931  Sterimol/L: 19.4872 
 
 Surface and Volume Properties
  Accessible surface: 602.341  Positive charged surface: 312.091  Negative charged surface: 290.251  Volume: 327.125
  Hydrophobic surface: 501.3  Hydrophilic surface: 101.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01757324
IBS-ZINC00708544