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PUBCHEM-ZINC03869708

 MMsINC code: MMs03078833
Type: Neutral
Formula: C9H17NO6S
SMILES:   S(CC1OC(O)C(O)C1O)CCC(N)C(O)=O
InChI:   InChI=1/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5-,6+,7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=65.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.302 g/mol  logS: -0.03598  SlogP: -2.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532285  Sterimol/B1: 2.92747  Sterimol/B2: 3.51669  Sterimol/B3: 3.77867
  Sterimol/B4: 4.60621  Sterimol/L: 15.6163 
 
 Surface and Volume Properties
  Accessible surface: 492.508  Positive charged surface: 353.135  Negative charged surface: 139.373  Volume: 228.625
  Hydrophobic surface: 171.497  Hydrophilic surface: 321.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.