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PUBCHEM-ZINC03872679

 MMsINC code: MMs03081388
Type: Neutral
Formula: C7H13N3O4S
SMILES:   S(C(CC(O)=O)C(O)=O)CCN=C(N)N
InChI:   InChI=1/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-10.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.264 g/mol  logS: -0.77656  SlogP: -1.0791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055499  Sterimol/B1: 2.49431  Sterimol/B2: 3.97473  Sterimol/B3: 4.65677
  Sterimol/B4: 4.83203  Sterimol/L: 13.4255 
 
 Surface and Volume Properties
  Accessible surface: 442.949  Positive charged surface: 296.867  Negative charged surface: 146.082  Volume: 198.625
  Hydrophobic surface: 106.214  Hydrophilic surface: 336.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03081389
PUBCHEM-ZINC03872679