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AURORAFEINCHEMIE-ZINC04083079

 MMsINC code: MMs00467427
Type: Tautomer
Formula: C12H15N3OS2
SMILES:   S1C(/[N+](/[O-])=C/c2cccnc2)C(N(C)C1=S)(C)C
InChI:   InChI=1/C12H15N3OS2/c1-12(2)10(18-11(17)14(12)3)15(16)8-9-5-4-6-13-7-9/h4-8,10H,1-3H3/b15-8+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.554 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: 0.146395  Sterimol/B1: 2.06719  Sterimol/B2: 4.18636  Sterimol/B3: 4.38924
  Sterimol/B4: 6.05882  Sterimol/L: 13.1127 
 
 Surface and Volume Properties
  Accessible surface: 468.476  Positive charged surface: 248.64  Negative charged surface: 219.836  Volume: 253.5
  Hydrophobic surface: 291.147  Hydrophilic surface: 177.329
 
 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:


MMs00467426
AURORAFEINCHEMIE-ZINC04083079