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AURORAFEINCHEMIE-ZINC00268299

 MMsINC code: MMs00446362
Type: Tautomer
Formula: C12H15N3OS2
SMILES:   S1C(C)(C)C(/[N+](/[O-])=C/c2cccnc2)N(C)C1=S
InChI:   InChI=1/C12H15N3OS2/c1-12(2)10(14(3)11(17)18-12)15(16)8-9-5-4-6-13-7-9/h4-8,10H,1-3H3/b15-8+/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=443.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.404 g/mol  logS: -3.83122  SlogP: 2.079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221665  Sterimol/B1: 2.00479  Sterimol/B2: 3.75096  Sterimol/B3: 5.74
  Sterimol/B4: 6.15945  Sterimol/L: 12.179 
 
 Surface and Volume Properties
  Accessible surface: 454.939  Positive charged surface: 246.282  Negative charged surface: 208.657  Volume: 247.625
  Hydrophobic surface: 284.98  Hydrophilic surface: 169.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00446361
AURORAFEINCHEMIE-ZINC00268299