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CHEMSTAR-ZINC00039540

 MMsINC code: MMs01072335
Type: Ionized
Formula: C6H10NO2S-
SMILES:   S1CC(NC1(C)C)C(=O)[O-]
InChI:   InChI=1/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/p-1/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: -1.46487  SlogP: -0.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279938  Sterimol/B1: 2.29724  Sterimol/B2: 2.71515  Sterimol/B3: 4.32173
  Sterimol/B4: 4.33053  Sterimol/L: 9.72429 
 
 Surface and Volume Properties
  Accessible surface: 325.076  Positive charged surface: 186.866  Negative charged surface: 138.21  Volume: 144.875
  Hydrophobic surface: 154.306  Hydrophilic surface: 170.77
 
 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:


MMs01072334
CHEMSTAR-ZINC00039540