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ASINEX-ZINC00087302

 MMsINC code: MMs00072578
Type: Ionized
Formula: C15H14NO3S2-
SMILES:   s1c2CC(CCc2c(C(=O)[O-])c1NC(=O)c1sccc1)C
InChI:   InChI=1/C15H15NO3S2/c1-8-4-5-9-11(7-8)21-14(12(9)15(18)19)16-13(17)10-3-2-6-20-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)(H,18,19)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -4.96043  SlogP: 2.55014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148699  Sterimol/B1: 2.79218  Sterimol/B2: 2.85202  Sterimol/B3: 3.0032
  Sterimol/B4: 6.38512  Sterimol/L: 16.9763 
 
 Surface and Volume Properties
  Accessible surface: 516.808  Positive charged surface: 278.421  Negative charged surface: 238.387  Volume: 280.25
  Hydrophobic surface: 387.444  Hydrophilic surface: 129.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00072577
ASINEX-ZINC00087302