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ENAMINE-ZINC05127423

 MMsINC code: MMs01590688
Type: Neutral
Formula: C16H32N4S2
SMILES:   S=C(NC1CCC(NC(=S)NCCCC)CC1)NCCCC
InChI:   InChI=1/C16H32N4S2/c1-3-5-11-17-15(21)19-13-7-9-14(10-8-13)20-16(22)18-12-6-4-2/h13-14H,3-12H2,1-2H3,(H2,17,19,21)(H2,18,20,22)/t13-,14-

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Potential Energy
Epot(MMFF94)=13.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.592 g/mol  logS: -5.09572  SlogP: 2.826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0204214  Sterimol/B1: 2.70214  Sterimol/B2: 3.74252  Sterimol/B3: 4.4005
  Sterimol/B4: 5.46079  Sterimol/L: 24.2497 
 
 Surface and Volume Properties
  Accessible surface: 680.183  Positive charged surface: 496.459  Negative charged surface: 183.724  Volume: 357.625
  Hydrophobic surface: 458.098  Hydrophilic surface: 222.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.