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CHEMSTAR-ZINC04046193

 MMsINC code: MMs01089629
Type: Ionized
Formula: C13H11N2O3S2-
SMILES:   S1\C(=C\Nc2ccccc2)\C(=O)N(C(C(=O)[O-])C)C1=S
InChI:   InChI=1/C13H12N2O3S2/c1-8(12(17)18)15-11(16)10(20-13(15)19)7-14-9-5-3-2-4-6-9/h2-8,14H,1H3,(H,17,18)/p-1/b10-7-/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.374 g/mol  logS: -4.4111  SlogP: 0.9386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338814  Sterimol/B1: 2.28422  Sterimol/B2: 3.4382  Sterimol/B3: 5.3998
  Sterimol/B4: 5.67822  Sterimol/L: 16.5743 
 
 Surface and Volume Properties
  Accessible surface: 517.038  Positive charged surface: 209.175  Negative charged surface: 307.863  Volume: 266.375
  Hydrophobic surface: 284.014  Hydrophilic surface: 233.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01089626
CHEMSTAR-ZINC04046193