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ASINEX-ZINC00116748

 MMsINC code: MMs00077457
Type: Neutral
Formula: C13H15N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N)C2=O)C
InChI:   InChI=1/C13H15N3O2S/c1-7-2-3-8-9(4-7)19-12-11(8)13(18)16(6-15-12)5-10(14)17/h6-7H,2-5H2,1H3,(H2,14,17)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=25.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.82934  SlogP: 1.47374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472816  Sterimol/B1: 3.11547  Sterimol/B2: 3.15251  Sterimol/B3: 3.38339
  Sterimol/B4: 5.61342  Sterimol/L: 14.7929 
 
 Surface and Volume Properties
  Accessible surface: 476.332  Positive charged surface: 318.663  Negative charged surface: 157.669  Volume: 247.875
  Hydrophobic surface: 283.633  Hydrophilic surface: 192.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.