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CHEMBRIDGE-ZINC04819747

 MMsINC code: MMs00791753
Type: Ionized
Formula: C13H10NO3S2-
SMILES:   S1\C(=C/c2cc(ccc2)C(=O)[O-])\C(=O)N(CC)C1=S
InChI:   InChI=1/C13H11NO3S2/c1-2-14-11(15)10(19-13(14)18)7-8-4-3-5-9(6-8)12(16)17/h3-7H,2H2,1H3,(H,16,17)/p-1/b10-7+

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Potential Energy
Epot(MMFF94)=31.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -4.79501  SlogP: 1.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130138  Sterimol/B1: 2.79797  Sterimol/B2: 3.43252  Sterimol/B3: 4.14267
  Sterimol/B4: 6.41499  Sterimol/L: 13.4675 
 
 Surface and Volume Properties
  Accessible surface: 488.701  Positive charged surface: 218.729  Negative charged surface: 269.972  Volume: 252.875
  Hydrophobic surface: 244.568  Hydrophilic surface: 244.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00791752
CHEMBRIDGE-ZINC04819747