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PUBCHEM-ZINC01540177

 MMsINC code: MMs02814011
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S1C=2N(COCCO)C(=O)NC(=O)C=2Nc2c1cccc2
InChI:   InChI=1/C13H13N3O4S/c17-5-6-20-7-16-12-10(11(18)15-13(16)19)14-8-3-1-2-4-9(8)21-12/h1-4,14,17H,5-7H2,(H,15,18,19)

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Potential Energy
Epot(MMFF94)=51.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -2.5383  SlogP: 0.8915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141176  Sterimol/B1: 3.43307  Sterimol/B2: 3.69323  Sterimol/B3: 4.27699
  Sterimol/B4: 6.54186  Sterimol/L: 12.5949 
 
 Surface and Volume Properties
  Accessible surface: 494.742  Positive charged surface: 312.751  Negative charged surface: 181.991  Volume: 258.25
  Hydrophobic surface: 270.348  Hydrophilic surface: 224.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.