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MAYBRIDGE-ZINC04336575

 MMsINC code: MMs02168746
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-/m1/s1

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Potential Energy
Epot(MMFF94)=43.7143 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: 0.106206  Sterimol/B1: 2.57404  Sterimol/B2: 3.32072  Sterimol/B3: 4.508
  Sterimol/B4: 6.98915  Sterimol/L: 11.4506 
 
 Surface and Volume Properties
  Accessible surface: 421.677  Positive charged surface: 281.704  Negative charged surface: 139.973  Volume: 195.25
  Hydrophobic surface: 97.3311  Hydrophilic surface: 324.3459
 
 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.