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PUBCHEM-ZINC03137950

 MMsINC code: MMs03000403
Type: Neutral
Formula: C7H14N2O5S
SMILES:   S=C(NC1OC(CO)C(O)C(O)C1O)N
InChI:   InChI=1/C7H14N2O5S/c8-7(15)9-6-5(13)4(12)3(11)2(1-10)14-6/h2-6,10-13H,1H2,(H3,8,9,15)/t2-,3-,4+,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=44.1645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.264 g/mol  logS: -0.10744  SlogP: -3.3805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107896  Sterimol/B1: 2.57423  Sterimol/B2: 3.32135  Sterimol/B3: 4.55983
  Sterimol/B4: 6.96769  Sterimol/L: 11.4517 
 
 Surface and Volume Properties
  Accessible surface: 419.201  Positive charged surface: 279.146  Negative charged surface: 140.055  Volume: 194.75
  Hydrophobic surface: 96.2044  Hydrophilic surface: 322.9966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.