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ENAMINE-ZINC02619926

 MMsINC code: MMs01254677
Type: Neutral
Formula: C13H13N5S3
SMILES:   s1c(nnc1SCc1nc(sc1)Nc1ccc(cc1)C)N
InChI:   InChI=1/C13H13N5S3/c1-8-2-4-9(5-3-8)15-12-16-10(6-19-12)7-20-13-18-17-11(14)21-13/h2-6H,7H2,1H3,(H2,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=54.0627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.48 g/mol  logS: -6.15354  SlogP: 4.18752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234885  Sterimol/B1: 2.88086  Sterimol/B2: 3.43332  Sterimol/B3: 3.74893
  Sterimol/B4: 4.86607  Sterimol/L: 20.2854 
 
 Surface and Volume Properties
  Accessible surface: 576.112  Positive charged surface: 298.193  Negative charged surface: 277.919  Volume: 288.875
  Hydrophobic surface: 359.366  Hydrophilic surface: 216.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.