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ENAMINE-ZINC06784867

 MMsINC code: MMs01695949
Type: Neutral
Formula: C15H15N5OS
SMILES:   S(C(C(=O)Nc1c2c(ccc1)cccc2)C)c1nc([nH]n1)N
InChI:   InChI=1/C15H15N5OS/c1-9(22-15-18-14(16)19-20-15)13(21)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H,17,21)(H3,16,18,19,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=77.8736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.385 g/mol  logS: -6.13066  SlogP: 2.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419436  Sterimol/B1: 2.27001  Sterimol/B2: 3.96664  Sterimol/B3: 4.88538
  Sterimol/B4: 6.07873  Sterimol/L: 17.5667 
 
 Surface and Volume Properties
  Accessible surface: 552.568  Positive charged surface: 314.737  Negative charged surface: 226.465  Volume: 284.625
  Hydrophobic surface: 313.437  Hydrophilic surface: 239.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.