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ASINEX-ZINC02623479

 MMsINC code: MMs00275845
Type: Ionized
Formula: C13H18NO4S2-
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)[O-])c1cc(ccc1C)C
InChI:   InChI=1/C13H19NO4S2/c1-9-4-5-10(2)12(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-/m0/s1

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Potential Energy
Epot(MMFF94)=30.2852 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: 0.140976  Sterimol/B1: 1.98752  Sterimol/B2: 4.13568  Sterimol/B3: 5.10226
  Sterimol/B4: 7.76001  Sterimol/L: 14.9839 
 
 Surface and Volume Properties
  Accessible surface: 527.052  Positive charged surface: 269.242  Negative charged surface: 257.81  Volume: 283.375
  Hydrophobic surface: 361.198  Hydrophilic surface: 165.854
 
 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:


MMs00275844
ASINEX-ZINC02623479