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ASINEX-ZINC00373036

 MMsINC code: MMs00125723
Type: Neutral
Formula: C13H16N2OS
SMILES:   s1c2c(nc1NC(=O)C(CCC)C)cccc2
InChI:   InChI=1/C13H16N2OS/c1-3-6-9(2)12(16)15-13-14-10-7-4-5-8-11(10)17-13/h4-5,7-9H,3,6H2,1-2H3,(H,14,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=34.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -4.31516  SlogP: 3.671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218238  Sterimol/B1: 2.71112  Sterimol/B2: 2.96646  Sterimol/B3: 3.36938
  Sterimol/B4: 5.16965  Sterimol/L: 16.7792 
 
 Surface and Volume Properties
  Accessible surface: 487.546  Positive charged surface: 302.874  Negative charged surface: 184.671  Volume: 243.875
  Hydrophobic surface: 371.566  Hydrophilic surface: 115.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.