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IFLAB-ZINC03683710

 MMsINC code: MMs02005401
Type: Ionized
Formula: C17H14NO3S-
SMILES:   S1CCN(C(=O)c2ccccc2C(=O)[O-])C1c1ccccc1
InChI:   InChI=1/C17H15NO3S/c19-15(13-8-4-5-9-14(13)17(20)21)18-10-11-22-16(18)12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,20,21)/p-1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -4.44422  SlogP: 2.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150228  Sterimol/B1: 3.45803  Sterimol/B2: 3.70107  Sterimol/B3: 4.31208
  Sterimol/B4: 6.38868  Sterimol/L: 13.6877 
 
 Surface and Volume Properties
  Accessible surface: 516.8  Positive charged surface: 261.436  Negative charged surface: 255.364  Volume: 287.5
  Hydrophobic surface: 383.665  Hydrophilic surface: 133.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02005400
IFLAB-ZINC03683710