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NCID-ZINC04794462

 MMsINC code: MMs02406862
Type: Neutral
Formula: C9H15NO3S
SMILES:   S1C(C)(C)C(N(C=O)C1(C)C)C(O)=O
InChI:   InChI=1/C9H15NO3S/c1-8(2)6(7(12)13)10(5-11)9(3,4)14-8/h5-6H,1-4H3,(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=52.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.289 g/mol  logS: -2.05476  SlogP: 1.1595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343883  Sterimol/B1: 2.30176  Sterimol/B2: 2.99751  Sterimol/B3: 4.93204
  Sterimol/B4: 5.64406  Sterimol/L: 9.58113 
 
 Surface and Volume Properties
  Accessible surface: 378.483  Positive charged surface: 224.374  Negative charged surface: 154.109  Volume: 198.25
  Hydrophobic surface: 172.208  Hydrophilic surface: 206.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02406863
NCID-ZINC04794462