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PUBCHEM-ZINC05727647

 MMsINC code: MMs03361011
Type: Neutral
Formula: C8H13NO3S
SMILES:   S1CC(NC(=O)C1(C)C)C(OC)=O
InChI:   InChI=1/C8H13NO3S/c1-8(2)7(11)9-5(4-13-8)6(10)12-3/h5H,4H2,1-3H3,(H,9,11)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.96642  SlogP: 0.1696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110896  Sterimol/B1: 2.94597  Sterimol/B2: 3.33998  Sterimol/B3: 3.72608
  Sterimol/B4: 4.01739  Sterimol/L: 12.4948 
 
 Surface and Volume Properties
  Accessible surface: 389.645  Positive charged surface: 262.19  Negative charged surface: 127.454  Volume: 184.125
  Hydrophobic surface: 232.252  Hydrophilic surface: 157.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.