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ASINEX-ZINC01236356

 MMsINC code: MMs00233691
Type: Ionized
Formula: C14H12NO3S2-
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(C(CC)C(=O)[O-])C1=S
InChI:   InChI=1/C14H13NO3S2/c1-2-10(13(17)18)15-12(16)11(20-14(15)19)8-9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,17,18)/p-1/b11-8-/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -5.02322  SlogP: 1.4163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671767  Sterimol/B1: 2.22919  Sterimol/B2: 3.89905  Sterimol/B3: 4.80462
  Sterimol/B4: 6.65865  Sterimol/L: 14.9968 
 
 Surface and Volume Properties
  Accessible surface: 514.016  Positive charged surface: 230.157  Negative charged surface: 283.859  Volume: 271
  Hydrophobic surface: 300.511  Hydrophilic surface: 213.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00233690
ASINEX-ZINC01236356