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PUBCHEM-ZINC06816679

 MMsINC code: MMs03867095
Type: Neutral
Formula: C16H25N3O3S
SMILES:   s1cc(nc1NC(=O)CN(CC1OCCC1)C(=O)CC(C)C)C
InChI:   InChI=1/C16H25N3O3S/c1-11(2)7-15(21)19(8-13-5-4-6-22-13)9-14(20)18-16-17-12(3)10-23-16/h10-11,13H,4-9H2,1-3H3,(H,17,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=71.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.46 g/mol  logS: -3.3729  SlogP: 2.44372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610651  Sterimol/B1: 2.64314  Sterimol/B2: 4.18175  Sterimol/B3: 4.49501
  Sterimol/B4: 8.07122  Sterimol/L: 16.9278 
 
 Surface and Volume Properties
  Accessible surface: 626.621  Positive charged surface: 441.381  Negative charged surface: 185.24  Volume: 328.125
  Hydrophobic surface: 500.559  Hydrophilic surface: 126.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.