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PUBCHEM-ZINC04421812

 MMsINC code: MMs03120742
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC1CCCC1)CCCCC
InChI:   InChI=1/C18H29N3O2S/c1-2-3-6-12-21(14-16(22)20-18-19-11-13-24-18)17(23)10-9-15-7-4-5-8-15/h11,13,15H,2-10,12,14H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=48.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -5.36753  SlogP: 4.0708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654628  Sterimol/B1: 2.25849  Sterimol/B2: 3.15988  Sterimol/B3: 4.34453
  Sterimol/B4: 11.3635  Sterimol/L: 17.9909 
 
 Surface and Volume Properties
  Accessible surface: 663.663  Positive charged surface: 484.867  Negative charged surface: 178.797  Volume: 355.875
  Hydrophobic surface: 543.3  Hydrophilic surface: 120.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.