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CHEMBRIDGE-ZINC00986287

 MMsINC code: MMs00649768
Type: Neutral
Formula: C19H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N1c3c(CC1C)cccc3)cccc2
InChI:   InChI=1/C19H16N4OS2/c1-12-10-13-6-2-3-7-14(13)22(12)17(24)11-25-18-20-21-19-23(18)15-8-4-5-9-16(15)26-19/h2-9,12H,10-11H2,1H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.496 g/mol  logS: -6.9317  SlogP: 3.80177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130937  Sterimol/B1: 2.25763  Sterimol/B2: 2.42324  Sterimol/B3: 3.60184
  Sterimol/B4: 8.13474  Sterimol/L: 17.6229 
 
 Surface and Volume Properties
  Accessible surface: 607.108  Positive charged surface: 300.841  Negative charged surface: 306.267  Volume: 339
  Hydrophobic surface: 466.313  Hydrophilic surface: 140.795
 
 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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Ions/Tautomers related molecules: no related molecules available.