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IBS-ZINC02420877

 MMsINC code: MMs01858406
Type: Neutral
Formula: C12H22N2O4S
SMILES:   S(CCC(NC(=O)N1CC(OC(C1)C)C)C(O)=O)C
InChI:   InChI=1/C12H22N2O4S/c1-8-6-14(7-9(2)18-8)12(17)13-10(11(15)16)4-5-19-3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=33.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.384 g/mol  logS: -1.63373  SlogP: 1.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163466  Sterimol/B1: 2.1506  Sterimol/B2: 5.10033  Sterimol/B3: 5.57477
  Sterimol/B4: 5.8793  Sterimol/L: 14.7296 
 
 Surface and Volume Properties
  Accessible surface: 548.721  Positive charged surface: 368.383  Negative charged surface: 180.339  Volume: 275
  Hydrophobic surface: 344.073  Hydrophilic surface: 204.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01858407
IBS-ZINC02420877