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IBS-ZINC02087242

 MMsINC code: MMs01781844
Type: Neutral
Formula: C10H18N2O4S
SMILES:   S1CC(NC(=O)N)C(O)C1CCCCC(O)=O
InChI:   InChI=1/C10H18N2O4S/c11-10(16)12-6-5-17-7(9(6)15)3-1-2-4-8(13)14/h6-7,9,15H,1-5H2,(H,13,14)(H3,11,12,16)/t6-,7+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=1.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.33 g/mol  logS: -1.13157  SlogP: 0.1446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560758  Sterimol/B1: 2.41574  Sterimol/B2: 2.44383  Sterimol/B3: 4.45887
  Sterimol/B4: 5.27262  Sterimol/L: 17.3521 
 
 Surface and Volume Properties
  Accessible surface: 487.84  Positive charged surface: 345.087  Negative charged surface: 142.753  Volume: 235.25
  Hydrophobic surface: 195.268  Hydrophilic surface: 292.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01781845
IBS-ZINC02087242