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PUBCHEM-ZINC03107031

 MMsINC code: MMs02994963
Type: Neutral
Formula: C17H16N2S4+2
SMILES:   s1c2c([n+](C)c1SCSc1sc3c([n+]1C)cccc3)cccc2
InChI:   InChI=1/C17H16N2S4/c1-18-12-7-3-5-9-14(12)22-16(18)20-11-21-17-19(2)13-8-4-6-10-15(13)23-17/h3-10H,11H2,1-2H3/q+2

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Potential Energy
Epot(MMFF94)=75.9904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.593 g/mol  logS: -7.24046  SlogP: 5.3253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817765  Sterimol/B1: 2.21623  Sterimol/B2: 2.98835  Sterimol/B3: 5.02395
  Sterimol/B4: 7.01399  Sterimol/L: 17.1223 
 
 Surface and Volume Properties
  Accessible surface: 586.323  Positive charged surface: 359.249  Negative charged surface: 227.074  Volume: 334.125
  Hydrophobic surface: 467.308  Hydrophilic surface: 119.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.