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NCID-ZINC01639729

 MMsINC code: MMs02281888
Type: Neutral
Formula: C9H21NO5S
SMILES:   S(OCC(O)C(O)CNCCCC)(=O)(=O)C
InChI:   InChI=1/C9H21NO5S/c1-3-4-5-10-6-8(11)9(12)7-15-16(2,13)14/h8-12H,3-7H2,1-2H3/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=42.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.335 g/mol  logS: -0.36233  SlogP: -0.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428406  Sterimol/B1: 2.79858  Sterimol/B2: 2.89088  Sterimol/B3: 3.56473
  Sterimol/B4: 3.98101  Sterimol/L: 17.5231 
 
 Surface and Volume Properties
  Accessible surface: 504.058  Positive charged surface: 334.844  Negative charged surface: 169.214  Volume: 233.75
  Hydrophobic surface: 311.586  Hydrophilic surface: 192.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02281889
NCID-ZINC01639729