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MAYBRIDGE-ZINC04371077

 MMsINC code: MMs02172293
Type: Neutral
Formula: C7H15N3O5S
SMILES:   S=C(NNC1OC(CO)C(O)C(O)C1O)N
InChI:   InChI=1/C7H15N3O5S/c8-7(16)10-9-6-5(14)4(13)3(12)2(1-11)15-6/h2-6,9,11-14H,1H2,(H3,8,10,16)/t2-,3-,4+,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=58.7612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.279 g/mol  logS: 0.37684  SlogP: -3.8759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097436  Sterimol/B1: 2.57045  Sterimol/B2: 3.30537  Sterimol/B3: 4.09773
  Sterimol/B4: 7.04873  Sterimol/L: 12.8549 
 
 Surface and Volume Properties
  Accessible surface: 453.177  Positive charged surface: 295.654  Negative charged surface: 157.523  Volume: 207.375
  Hydrophobic surface: 104.626  Hydrophilic surface: 348.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.