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PUBCHEM-ZINC06691914

 MMsINC code: MMs03839473
Type: Neutral
Formula: C13H24N4O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCCN
InChI:   InChI=1/C13H24N4O2S/c14-6-3-7-15-11(18)5-2-1-4-10-12-9(8-20-10)16-13(19)17-12/h9-10,12H,1-8,14H2,(H,15,18)(H2,16,17,19)/t9-,10-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=18.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.427 g/mol  logS: -1.44682  SlogP: 0.1772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262358  Sterimol/B1: 2.4268  Sterimol/B2: 2.48049  Sterimol/B3: 4.25851
  Sterimol/B4: 6.18606  Sterimol/L: 19.3608 
 
 Surface and Volume Properties
  Accessible surface: 577.481  Positive charged surface: 448.381  Negative charged surface: 129.1  Volume: 288.75
  Hydrophobic surface: 324.299  Hydrophilic surface: 253.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03839474
PUBCHEM-ZINC06691914