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IFLAB-ZINC02615759

 MMsINC code: MMs01992646
Type: Neutral
Formula: C14H21N3S
SMILES:   s1c2ncnc(NCCCCCC)c2c(C)c1C
InChI:   InChI=1/C14H21N3S/c1-4-5-6-7-8-15-13-12-10(2)11(3)18-14(12)17-9-16-13/h9H,4-8H2,1-3H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=36.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.409 g/mol  logS: -5.20889  SlogP: 4.30034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195351  Sterimol/B1: 2.48506  Sterimol/B2: 2.55305  Sterimol/B3: 3.29111
  Sterimol/B4: 7.04441  Sterimol/L: 17.0299 
 
 Surface and Volume Properties
  Accessible surface: 537.929  Positive charged surface: 374.565  Negative charged surface: 157.809  Volume: 272.25
  Hydrophobic surface: 434.537  Hydrophilic surface: 103.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.