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ENAMINE-ZINC02664669

 MMsINC code: MMs01284485
Type: Neutral
Formula: C13H11N3O4S
SMILES:   s1c2c(nc1\C=C\C(OCC(=O)NC(=O)N)=O)cccc2
InChI:   InChI=1/C13H11N3O4S/c14-13(19)16-10(17)7-20-12(18)6-5-11-15-8-3-1-2-4-9(8)21-11/h1-6H,7H2,(H3,14,16,17,19)/b6-5+

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Potential Energy
Epot(MMFF94)=30.8864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.314 g/mol  logS: -3.29645  SlogP: 1.0476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00171442  Sterimol/B1: 2.37412  Sterimol/B2: 2.37598  Sterimol/B3: 3.63019
  Sterimol/B4: 4.46146  Sterimol/L: 19.9265 
 
 Surface and Volume Properties
  Accessible surface: 550.106  Positive charged surface: 297.22  Negative charged surface: 252.886  Volume: 258.375
  Hydrophobic surface: 301.592  Hydrophilic surface: 248.514
 
 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.