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PUBCHEM-ZINC05753722

 MMsINC code: MMs03371945
Type: Neutral
Formula: C10H14N4S2
SMILES:   s1cc(nc1-c1scc(n1)CCN)CCN
InChI:   InChI=1/C10H14N4S2/c11-3-1-7-5-15-9(13-7)10-14-8(2-4-12)6-16-10/h5-6H,1-4,11-12H2

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Potential Energy
Epot(MMFF94)=38.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.382 g/mol  logS: -1.8277  SlogP: 1.26894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396682  Sterimol/B1: 2.34209  Sterimol/B2: 2.45832  Sterimol/B3: 3.65916
  Sterimol/B4: 6.59101  Sterimol/L: 15.9054 
 
 Surface and Volume Properties
  Accessible surface: 494.7  Positive charged surface: 325.657  Negative charged surface: 169.043  Volume: 232.875
  Hydrophobic surface: 333.116  Hydrophilic surface: 161.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03371946
PUBCHEM-ZINC05753722