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PUBCHEM-ZINC05138802

 MMsINC code: MMs03210807
Type: Ionized
Formula: C8H12NO3S2-
SMILES:   S1CC(N(C1)C(=O)C(CS)C)C(=O)[O-]
InChI:   InChI=1/C8H13NO3S2/c1-5(2-13)7(10)9-4-14-3-6(9)8(11)12/h5-6,13H,2-4H2,1H3,(H,11,12)/p-1/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=31.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.32 g/mol  logS: -1.83178  SlogP: -0.7963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169613  Sterimol/B1: 2.36364  Sterimol/B2: 3.55963  Sterimol/B3: 4.70456
  Sterimol/B4: 4.73954  Sterimol/L: 12.0939 
 
 Surface and Volume Properties
  Accessible surface: 405.786  Positive charged surface: 208.943  Negative charged surface: 196.842  Volume: 201.25
  Hydrophobic surface: 185.273  Hydrophilic surface: 220.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03210806
PUBCHEM-ZINC05138802