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PUBCHEM-ZINC05415473

 MMsINC code: MMs03261812
Type: Neutral
Formula: C9H15NO4S2
SMILES:   S1C(SCC1COC(=O)NCC(O)=O)(C)C
InChI:   InChI=1/C9H15NO4S2/c1-9(2)15-5-6(16-9)4-14-8(13)10-3-7(11)12/h6H,3-5H2,1-2H3,(H,10,13)(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=17.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.354 g/mol  logS: -2.67875  SlogP: 1.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555865  Sterimol/B1: 2.55609  Sterimol/B2: 4.09687  Sterimol/B3: 4.15836
  Sterimol/B4: 4.46255  Sterimol/L: 15.4218 
 
 Surface and Volume Properties
  Accessible surface: 486.79  Positive charged surface: 311.122  Negative charged surface: 175.669  Volume: 230.125
  Hydrophobic surface: 220.404  Hydrophilic surface: 266.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03261813
PUBCHEM-ZINC05415473