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ENAMINE-ZINC02641073

 MMsINC code: MMs01269089
Type: Ionized
Formula: C12H13N2O4S2-
SMILES:   S(CCC(NC1=NS(=O)(=O)c2c1cccc2)C(=O)[O-])C
InChI:   InChI=1/C12H14N2O4S2/c1-19-7-6-9(12(15)16)13-11-8-4-2-3-5-10(8)20(17,18)14-11/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.378 g/mol  logS: -3.47717  SlogP: -0.4033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129674  Sterimol/B1: 2.06868  Sterimol/B2: 2.52078  Sterimol/B3: 5.56454
  Sterimol/B4: 8.46436  Sterimol/L: 13.1226 
 
 Surface and Volume Properties
  Accessible surface: 502.625  Positive charged surface: 224.927  Negative charged surface: 277.698  Volume: 260.5
  Hydrophobic surface: 291.299  Hydrophilic surface: 211.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01269088
ENAMINE-ZINC02641073