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PUBCHEM-ZINC05510505

 MMsINC code: MMs03291853
Type: Neutral
Formula: C8H17N3O5S
SMILES:   S=C(NC)NNC1(OC(CO)C(O)C1O)CO
InChI:   InChI=1/C8H17N3O5S/c1-9-7(17)10-11-8(3-13)6(15)5(14)4(2-12)16-8/h4-6,11-15H,2-3H2,1H3,(H2,9,10,17)/t4-,5+,6+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=101.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.306 g/mol  logS: 0.12603  SlogP: -3.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162599  Sterimol/B1: 3.13146  Sterimol/B2: 3.50126  Sterimol/B3: 4.73138
  Sterimol/B4: 5.57565  Sterimol/L: 12.515 
 
 Surface and Volume Properties
  Accessible surface: 476.789  Positive charged surface: 346.59  Negative charged surface: 130.199  Volume: 225
  Hydrophobic surface: 194.774  Hydrophilic surface: 282.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03291854
PUBCHEM-ZINC05510505