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PUBCHEM-ZINC00971257

 MMsINC code: MMs02746622
Type: Neutral
Formula: C8H13N3O4S
SMILES:   S(=O)(=O)(N(CN1C=C(C)C(=O)NC1=O)C)C
InChI:   InChI=1/C8H13N3O4S/c1-6-4-11(8(13)9-7(6)12)5-10(2)16(3,14)15/h4H,5H2,1-3H3,(H,9,12,13)

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Potential Energy
Epot(MMFF94)=-24.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.275 g/mol  logS: 0.08645  SlogP: -0.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198613  Sterimol/B1: 3.2443  Sterimol/B2: 3.36503  Sterimol/B3: 3.95142
  Sterimol/B4: 5.6033  Sterimol/L: 10.9773 
 
 Surface and Volume Properties
  Accessible surface: 402.15  Positive charged surface: 246.254  Negative charged surface: 155.896  Volume: 205.125
  Hydrophobic surface: 227.065  Hydrophilic surface: 175.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.