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ENAMINE-ZINC03366376

 MMsINC code: MMs01398856
Type: Ionized
Formula: C13H18NO4S2-
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)[O-])c1ccc(cc1C)C
InChI:   InChI=1/C13H19NO4S2/c1-9-4-5-12(10(2)8-9)20(17,18)14-11(13(15)16)6-7-19-3/h4-5,8,11,14H,6-7H2,1-3H3,(H,15,16)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.422 g/mol  logS: -3.30719  SlogP: 0.45334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297955  Sterimol/B1: 3.33265  Sterimol/B2: 4.60737  Sterimol/B3: 5.40019
  Sterimol/B4: 6.18932  Sterimol/L: 12.8585 
 
 Surface and Volume Properties
  Accessible surface: 496.783  Positive charged surface: 241.342  Negative charged surface: 255.442  Volume: 284.875
  Hydrophobic surface: 311.99  Hydrophilic surface: 184.793
 
 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:


MMs01398855
ENAMINE-ZINC03366376