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PUBCHEM-ZINC06692882

 MMsINC code: MMs03840568
Type: Neutral
Formula: C16H26N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(C)(C)C)CCN1CCOCC1
InChI:   InChI=1/C16H26N4O3S/c1-16(2,3)14(22)20(6-5-19-7-9-23-10-8-19)12-13(21)18-15-17-4-11-24-15/h4,11H,5-10,12H2,1-3H3,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=140.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.475 g/mol  logS: -1.92696  SlogP: 1.2885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118346  Sterimol/B1: 2.1076  Sterimol/B2: 2.80887  Sterimol/B3: 4.79877
  Sterimol/B4: 9.48232  Sterimol/L: 15.983 
 
 Surface and Volume Properties
  Accessible surface: 605.412  Positive charged surface: 447.45  Negative charged surface: 157.962  Volume: 335.125
  Hydrophobic surface: 467.76  Hydrophilic surface: 137.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03840569
PUBCHEM-ZINC06692882