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PUBCHEM-ZINC01566334

 MMsINC code: MMs02814657
Type: Neutral
Formula: C8H12N4O3S
SMILES:   S=C(OCCn1c(ncc1[N+](=O)[O-])C)NC
InChI:   InChI=1/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)3-4-15-8(16)9-2/h5H,3-4H2,1-2H3,(H,9,16)

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Potential Energy
Epot(MMFF94)=31.0408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.275 g/mol  logS: -2.46124  SlogP: 0.88702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703924  Sterimol/B1: 2.1097  Sterimol/B2: 3.11959  Sterimol/B3: 4.14271
  Sterimol/B4: 7.74911  Sterimol/L: 13.6976 
 
 Surface and Volume Properties
  Accessible surface: 447.637  Positive charged surface: 271.991  Negative charged surface: 175.646  Volume: 210.875
  Hydrophobic surface: 259.358  Hydrophilic surface: 188.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.