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ENAMINE-ZINC00707017

 MMsINC code: MMs01235169
Type: Neutral
Formula: C21H18NO3S2-
SMILES:   s1cc(-c2ccc(cc2)C(C)C)c(C(=O)[O-])c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C21H19NO3S2/c1-13(2)14-5-7-15(8-6-14)17-12-27-20(19(17)21(24)25)22-18(23)10-9-16-4-3-11-26-16/h3-13H,1-2H3,(H,22,23)(H,24,25)/p-1/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -7.79296  SlogP: 4.6154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191472  Sterimol/B1: 2.6106  Sterimol/B2: 3.03863  Sterimol/B3: 3.80958
  Sterimol/B4: 6.69902  Sterimol/L: 22.1523 
 
 Surface and Volume Properties
  Accessible surface: 666.444  Positive charged surface: 320.898  Negative charged surface: 345.546  Volume: 367.75
  Hydrophobic surface: 519.307  Hydrophilic surface: 147.137
 
 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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Ions/Tautomers related molecules


MMs01235170
ENAMINE-ZINC00707017