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PUBCHEM-ZINC06892155

 MMsINC code: MMs03893031
Type: Neutral
Formula: C15H23N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCC1)CCCOCC
InChI:   InChI=1/C15H23N3O3S/c1-2-21-9-4-8-18(14(20)12-5-3-6-12)11-13(19)17-15-16-7-10-22-15/h7,10,12H,2-6,8-9,11H2,1H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=58.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -2.62062  SlogP: 2.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657959  Sterimol/B1: 2.90712  Sterimol/B2: 3.94185  Sterimol/B3: 4.70831
  Sterimol/B4: 6.85033  Sterimol/L: 17.4862 
 
 Surface and Volume Properties
  Accessible surface: 601.384  Positive charged surface: 331.144  Negative charged surface: 131.115  Volume: 314.375
  Hydrophobic surface: 488.069  Hydrophilic surface: 113.315
 
 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.