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ENAMINE-ZINC04334257

 MMsINC code: MMs01538756
Type: Neutral
Formula: C12H13N3O4S
SMILES:   s1cccc1CNC(=O)COC(=O)C1=NNC(=O)CC1
InChI:   InChI=1/C12H13N3O4S/c16-10-4-3-9(14-15-10)12(18)19-7-11(17)13-6-8-2-1-5-20-8/h1-2,5H,3-4,6-7H2,(H,13,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=59.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.319 g/mol  logS: -2.36914  SlogP: 0.4399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025626  Sterimol/B1: 2.75297  Sterimol/B2: 3.32309  Sterimol/B3: 4.30769
  Sterimol/B4: 4.43982  Sterimol/L: 18.4275 
 
 Surface and Volume Properties
  Accessible surface: 539.272  Positive charged surface: 303.619  Negative charged surface: 235.653  Volume: 252.875
  Hydrophobic surface: 330.086  Hydrophilic surface: 209.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.