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ASINEX-ZINC03389674

 MMsINC code: MMs00288667
Type: Ionized
Formula: C15H12NO3S-
SMILES:   s1c2c(CCC2)c(C(=O)[O-])c1NC(=O)c1ccccc1
InChI:   InChI=1/C15H13NO3S/c17-13(9-5-2-1-3-6-9)16-14-12(15(18)19)10-7-4-8-11(10)20-14/h1-3,5-6H,4,7-8H2,(H,16,17)(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -4.12332  SlogP: 1.85254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018262  Sterimol/B1: 2.72531  Sterimol/B2: 2.8932  Sterimol/B3: 4.30089
  Sterimol/B4: 4.59645  Sterimol/L: 15.8496 
 
 Surface and Volume Properties
  Accessible surface: 490.413  Positive charged surface: 276.434  Negative charged surface: 213.979  Volume: 253.875
  Hydrophobic surface: 380.276  Hydrophilic surface: 110.137
 
 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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Parent related molecule:


MMs00288666
ASINEX-ZINC03389674