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NCID-ZINC04522497

 MMsINC code: MMs02389207
Type: Neutral
Formula: C13H13N3O2S
SMILES:   S(=O)(=O)(NC(=N)c1ccccc1)c1ccc(N)cc1
InChI:   InChI=1/C13H13N3O2S/c14-11-6-8-12(9-7-11)19(17,18)16-13(15)10-4-2-1-3-5-10/h1-9H,14H2,(H2,15,16)

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Potential Energy
Epot(MMFF94)=37.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -3.4996  SlogP: 1.57267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136424  Sterimol/B1: 2.97226  Sterimol/B2: 3.2878  Sterimol/B3: 5.10022
  Sterimol/B4: 6.05774  Sterimol/L: 14.1583 
 
 Surface and Volume Properties
  Accessible surface: 474.43  Positive charged surface: 242.485  Negative charged surface: 231.945  Volume: 245.5
  Hydrophobic surface: 312.482  Hydrophilic surface: 161.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.