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ENAMINE-ZINC06657685

 MMsINC code: MMs01694858
Type: Neutral
Formula: C15H12N3S3+
SMILES:   s1cccc1-c1scc(n1)CSc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C15H11N3S3/c1-2-5-12-11(4-1)17-15(18-12)21-9-10-8-20-14(16-10)13-6-3-7-19-13/h1-8H,9H2,(H,17,18)/p+1

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Potential Energy
Epot(MMFF94)=16.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.48 g/mol  logS: -6.50199  SlogP: 4.7257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102133  Sterimol/B1: 2.13695  Sterimol/B2: 3.8223  Sterimol/B3: 4.55439
  Sterimol/B4: 5.25486  Sterimol/L: 18.5936 
 
 Surface and Volume Properties
  Accessible surface: 569.222  Positive charged surface: 284.4  Negative charged surface: 284.821  Volume: 289.125
  Hydrophobic surface: 443.509  Hydrophilic surface: 125.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01694859
ENAMINE-ZINC06657685