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PUBCHEM-ZINC02021889

 MMsINC code: MMs02856947
Type: Ionized
Formula: C7H10NO3S2-
SMILES:   S1SCC(NC(=O)C1(C)C)C(=O)[O-]
InChI:   InChI=1/C7H11NO3S2/c1-7(2)6(11)8-4(5(9)10)3-12-13-7/h4H,3H2,1-2H3,(H,8,11)(H,9,10)/p-1/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.293 g/mol  logS: -2.91834  SlogP: -0.6053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.299579  Sterimol/B1: 2.92  Sterimol/B2: 3.7315  Sterimol/B3: 3.96943
  Sterimol/B4: 4.32247  Sterimol/L: 9.65614 
 
 Surface and Volume Properties
  Accessible surface: 357.849  Positive charged surface: 178.011  Negative charged surface: 179.838  Volume: 181.375
  Hydrophobic surface: 138.512  Hydrophilic surface: 219.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02856946
PUBCHEM-ZINC02021889