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IFLAB-ZINC00215229

 MMsINC code: MMs01977589
Type: Neutral
Formula: C13H17N3O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC1CCCCC1C
InChI:   InChI=1/C13H17N3O2S2/c1-9-5-2-3-6-10(9)16-20(17,18)12-8-4-7-11-13(12)15-19-14-11/h4,7-10,16H,2-3,5-6H2,1H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=43.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.43 g/mol  logS: -3.40552  SlogP: 2.5483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218947  Sterimol/B1: 3.0719  Sterimol/B2: 4.25738  Sterimol/B3: 4.29954
  Sterimol/B4: 5.72522  Sterimol/L: 12.4546 
 
 Surface and Volume Properties
  Accessible surface: 465.269  Positive charged surface: 293.827  Negative charged surface: 171.442  Volume: 265
  Hydrophobic surface: 294.942  Hydrophilic surface: 170.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.