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PUBCHEM-ZINC05978269

 MMsINC code: MMs03473616
Type: Neutral
Formula: C19H34N4OS
SMILES:   s1cc(nc1C1NCCC1)C(=O)NCCCN(CCCC)CCCC
InChI:   InChI=1/C19H34N4OS/c1-3-5-12-23(13-6-4-2)14-8-11-21-18(24)17-15-25-19(22-17)16-9-7-10-20-16/h15-16,20H,3-14H2,1-2H3,(H,21,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=36.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.574 g/mol  logS: -2.86632  SlogP: 3.6852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749221  Sterimol/B1: 2.46428  Sterimol/B2: 4.28112  Sterimol/B3: 4.48809
  Sterimol/B4: 10.3403  Sterimol/L: 19.2095 
 
 Surface and Volume Properties
  Accessible surface: 739.22  Positive charged surface: 553.636  Negative charged surface: 185.584  Volume: 384.125
  Hydrophobic surface: 612.952  Hydrophilic surface: 126.268
 
 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


MMs03473617
PUBCHEM-ZINC05978269