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PUBCHEM-ZINC03654413

 MMsINC code: MMs03034981
Type: Neutral
Formula: C10H11N5O2S
SMILES:   S(=O)(=O)(Nc1nc(nc(n1)N)C)c1ccccc1
InChI:   InChI=1/C10H11N5O2S/c1-7-12-9(11)14-10(13-7)15-18(16,17)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-63.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.297 g/mol  logS: -3.02869  SlogP: 0.56302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222078  Sterimol/B1: 2.27761  Sterimol/B2: 3.38749  Sterimol/B3: 5.38768
  Sterimol/B4: 6.00678  Sterimol/L: 12.3436 
 
 Surface and Volume Properties
  Accessible surface: 448.361  Positive charged surface: 255.519  Negative charged surface: 192.842  Volume: 223.5
  Hydrophobic surface: 249.546  Hydrophilic surface: 198.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.