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PUBCHEM-ZINC00483987

 MMsINC code: MMs02691229
Type: Neutral
Formula: C17H24N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CCC1CCCC1
InChI:   InChI=1/C17H24N2O2S/c18-16(21)15-12-7-3-4-8-13(12)22-17(15)19-14(20)10-9-11-5-1-2-6-11/h11H,1-10H2,(H2,18,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=50.3625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.457 g/mol  logS: -5.5761  SlogP: 3.63464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337002  Sterimol/B1: 2.7745  Sterimol/B2: 3.9914  Sterimol/B3: 4.29184
  Sterimol/B4: 5.80537  Sterimol/L: 17.8857 
 
 Surface and Volume Properties
  Accessible surface: 580.051  Positive charged surface: 430.846  Negative charged surface: 149.205  Volume: 311.5
  Hydrophobic surface: 450.632  Hydrophilic surface: 129.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.