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PUBCHEM-ZINC00510495

 MMsINC code: MMs02695782
Type: Neutral
Formula: C13H15N5O4S
SMILES:   S(=O)(=O)(NNC(=O)c1n[nH]c(c1)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H15N5O4S/c1-8-7-12(16-15-8)13(20)17-18-23(21,22)11-5-3-10(4-6-11)14-9(2)19/h3-7,18H,1-2H3,(H,14,19)(H,15,16)(H,17,20)

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Potential Energy
Epot(MMFF94)=96.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.36 g/mol  logS: -2.66969  SlogP: 0.29982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316822  Sterimol/B1: 2.43102  Sterimol/B2: 2.68497  Sterimol/B3: 3.78447
  Sterimol/B4: 7.95571  Sterimol/L: 17.9891 
 
 Surface and Volume Properties
  Accessible surface: 582.619  Positive charged surface: 318.334  Negative charged surface: 264.285  Volume: 284.75
  Hydrophobic surface: 327.1  Hydrophilic surface: 255.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.