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PUBCHEM-ZINC04455382

 MMsINC code: MMs03121722
Type: Neutral
Formula: C16H27N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CC(C)C)CCCOCC)C
InChI:   InChI=1/C16H27N3O3S/c1-5-22-8-6-7-19(15(21)9-12(2)3)10-14(20)18-16-17-13(4)11-23-16/h11-12H,5-10H2,1-4H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=52.0164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.476 g/mol  logS: -3.3495  SlogP: 2.69132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657219  Sterimol/B1: 2.15016  Sterimol/B2: 3.18337  Sterimol/B3: 4.12563
  Sterimol/B4: 10.6824  Sterimol/L: 18.5881 
 
 Surface and Volume Properties
  Accessible surface: 663.363  Positive charged surface: 463.486  Negative charged surface: 199.877  Volume: 338.75
  Hydrophobic surface: 505.192  Hydrophilic surface: 158.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.