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ENAMINE-ZINC00351835

 MMsINC code: MMs01228747
Type: Neutral
Formula: C17H12NO3S2-
SMILES:   s1cccc1-c1csc(NC(=O)c2cc(ccc2)C)c1C(=O)[O-]
InChI:   InChI=1/C17H13NO3S2/c1-10-4-2-5-11(8-10)15(19)18-16-14(17(20)21)12(9-23-16)13-6-3-7-22-13/h2-9H,1H3,(H,18,19)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -6.07258  SlogP: 3.40082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250559  Sterimol/B1: 2.69819  Sterimol/B2: 3.84713  Sterimol/B3: 4.14789
  Sterimol/B4: 5.15413  Sterimol/L: 18.1171 
 
 Surface and Volume Properties
  Accessible surface: 556.982  Positive charged surface: 246.53  Negative charged surface: 310.453  Volume: 299
  Hydrophobic surface: 456.028  Hydrophilic surface: 100.954
 
 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


MMs01228748
ENAMINE-ZINC00351835