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ACROSORGANICS-ZINC01751678

 MMsINC code: MMs00011833
Type: Ionized
Formula: C12H16NO4S2-
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=25.0317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.395 g/mol  logS: -3.14672  SlogP: 0.14492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103915  Sterimol/B1: 3.11686  Sterimol/B2: 3.1413  Sterimol/B3: 5.03449
  Sterimol/B4: 5.71128  Sterimol/L: 16.0514 
 
 Surface and Volume Properties
  Accessible surface: 514.821  Positive charged surface: 254.544  Negative charged surface: 260.277  Volume: 266.875
  Hydrophobic surface: 337.844  Hydrophilic surface: 176.977
 
 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:


MMs00011832
ACROSORGANICS-ZINC01751678