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CHEMSTAR-ZINC04498016

 MMsINC code: MMs01112035
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.357 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: 0.0384431  Sterimol/B1: 2.31171  Sterimol/B2: 3.19774  Sterimol/B3: 5.42835
  Sterimol/B4: 5.77344  Sterimol/L: 15.956 
 
 Surface and Volume Properties
  Accessible surface: 518.449  Positive charged surface: 209.329  Negative charged surface: 309.12  Volume: 264.625
  Hydrophobic surface: 287.108  Hydrophilic surface: 231.341
 
 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:


MMs01112033
CHEMSTAR-ZINC04498016