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CHEMBRIDGE-ZINC02596144

 MMsINC code: MMs00712632
Type: Neutral
Formula: C13H12N4S2+2
SMILES:   S1C=Cn2cc([nH+]c12)CSc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C13H10N4S2/c1-2-4-11-10(3-1)15-12(16-11)19-8-9-7-17-5-6-18-13(17)14-9/h1-7H,8H2,(H,15,16)/p+2

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Potential Energy
Epot(MMFF94)=34.4586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.399 g/mol  logS: -5.01358  SlogP: 2.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131398  Sterimol/B1: 2.22505  Sterimol/B2: 3.18381  Sterimol/B3: 3.72208
  Sterimol/B4: 4.81378  Sterimol/L: 17.5548 
 
 Surface and Volume Properties
  Accessible surface: 521.049  Positive charged surface: 328.342  Negative charged surface: 192.707  Volume: 256.25
  Hydrophobic surface: 331.961  Hydrophilic surface: 189.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00712633
CHEMBRIDGE-ZINC02596144