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PUBCHEM-ZINC06493308

 MMsINC code: MMs03766408
Type: Neutral
Formula: C16H29N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)CCC)C(=O)NC(CC)C
InChI:   InChI=1/C16H29N3O2S/c1-4-6-14(20)19-9-7-16(8-10-19)18-13(11-22-16)15(21)17-12(3)5-2/h12-13,18H,4-11H2,1-3H3,(H,17,21)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=38.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.493 g/mol  logS: -2.92623  SlogP: 1.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667981  Sterimol/B1: 3.0151  Sterimol/B2: 3.30525  Sterimol/B3: 5.09628
  Sterimol/B4: 5.37964  Sterimol/L: 18.6964 
 
 Surface and Volume Properties
  Accessible surface: 601.423  Positive charged surface: 439.074  Negative charged surface: 162.349  Volume: 328.125
  Hydrophobic surface: 434.666  Hydrophilic surface: 166.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.