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PUBCHEM-ZINC04529964

 MMsINC code: MMs03129312
Type: Neutral
Formula: C6H13N3O4S
SMILES:   S=C(NNC1OCC(O)C(O)C1O)N
InChI:   InChI=1/C6H13N3O4S/c7-6(14)9-8-5-4(12)3(11)2(10)1-13-5/h2-5,8,10-12H,1H2,(H3,7,9,14)/t2-,3-,4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=64.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.253 g/mol  logS: 0.1743  SlogP: -3.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131979  Sterimol/B1: 2.23492  Sterimol/B2: 3.14888  Sterimol/B3: 3.69729
  Sterimol/B4: 5.11844  Sterimol/L: 12.5669 
 
 Surface and Volume Properties
  Accessible surface: 405.33  Positive charged surface: 268.071  Negative charged surface: 137.26  Volume: 185.375
  Hydrophobic surface: 110.229  Hydrophilic surface: 295.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.