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PUBCHEM-ZINC06763304

 MMsINC code: MMs03856809
Type: Neutral
Formula: C19H31N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CC(CC(C)(C)C)C
InChI:   InChI=1/C19H31N3O3S/c1-14(11-19(2,3)4)10-17(24)22(12-15-6-5-8-25-15)13-16(23)21-18-20-7-9-26-18/h7,9,14-15H,5-6,8,10-13H2,1-4H3,(H,20,21,23)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=110.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.541 g/mol  logS: -5.12039  SlogP: 3.5516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081912  Sterimol/B1: 3.23222  Sterimol/B2: 3.8238  Sterimol/B3: 3.90868
  Sterimol/B4: 9.78375  Sterimol/L: 17.6634 
 
 Surface and Volume Properties
  Accessible surface: 678.493  Positive charged surface: 481.87  Negative charged surface: 196.623  Volume: 378.125
  Hydrophobic surface: 519.452  Hydrophilic surface: 159.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.