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CHEMBRIDGE-ZINC02500466

 MMsINC code: MMs00711893
Type: Neutral
Formula: C11H11N4S3+
SMILES:   s1c(SCc2[nH+]c3c([nH]2)cccc3)nnc1SC
InChI:   InChI=1/C11H10N4S3/c1-16-10-14-15-11(18-10)17-6-9-12-7-4-2-3-5-8(7)13-9/h2-5H,6H2,1H3,(H,12,13)/p+1

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Potential Energy
Epot(MMFF94)=20.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.435 g/mol  logS: -5.96266  SlogP: 3.1141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228615  Sterimol/B1: 2.03213  Sterimol/B2: 4.00772  Sterimol/B3: 4.01936
  Sterimol/B4: 4.888  Sterimol/L: 18.1523 
 
 Surface and Volume Properties
  Accessible surface: 518.669  Positive charged surface: 260.685  Negative charged surface: 257.983  Volume: 254.625
  Hydrophobic surface: 316.412  Hydrophilic surface: 202.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00711894
CHEMBRIDGE-ZINC02500466