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ENAMINE-ZINC03447121

 MMsINC code: MMs01448178
Type: Neutral
Formula: C13H17N5O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NCC2OCCC2)n1N
InChI:   InChI=1/C13H17N5O2S2/c14-18-12(10-4-2-6-21-10)16-17-13(18)22-8-11(19)15-7-9-3-1-5-20-9/h2,4,6,9H,1,3,5,7-8,14H2,(H,15,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=62.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.444 g/mol  logS: -4.76225  SlogP: 1.1077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015054  Sterimol/B1: 2.63083  Sterimol/B2: 3.06103  Sterimol/B3: 3.06918
  Sterimol/B4: 5.45759  Sterimol/L: 20.7822 
 
 Surface and Volume Properties
  Accessible surface: 591.998  Positive charged surface: 370.383  Negative charged surface: 221.615  Volume: 297.25
  Hydrophobic surface: 409.699  Hydrophilic surface: 182.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.