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PUBCHEM-ZINC04955570

 MMsINC code: MMs03186091
Type: Neutral
Formula: C7H10N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)NCC(OC)=O
InChI:   InChI=1/C7H10N4O4S/c1-15-6(12)5-10-16(13,14)11-7-8-3-2-4-9-7/h2-4,10H,5H2,1H3,(H,8,9,11)

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Potential Energy
Epot(MMFF94)=-43.5278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.247 g/mol  logS: -0.83292  SlogP: -1.1041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0913711  Sterimol/B1: 2.63895  Sterimol/B2: 2.88605  Sterimol/B3: 4.13341
  Sterimol/B4: 6.31687  Sterimol/L: 13.4618 
 
 Surface and Volume Properties
  Accessible surface: 441.089  Positive charged surface: 306.84  Negative charged surface: 134.248  Volume: 196.125
  Hydrophobic surface: 259.054  Hydrophilic surface: 182.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.