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PUBCHEM-ZINC04913250

 MMsINC code: MMs03183060
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S(C(C(=O)NC1CCCCC1)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H25N3O2S/c1-12-9-10-15(11-13(12)2)18-21-22-19(24-18)25-14(3)17(23)20-16-7-5-4-6-8-16/h9-11,14,16H,4-8H2,1-3H3,(H,20,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=63.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -7.89381  SlogP: 4.28294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227443  Sterimol/B1: 3.21077  Sterimol/B2: 3.29024  Sterimol/B3: 4.11806
  Sterimol/B4: 4.63575  Sterimol/L: 21.4768 
 
 Surface and Volume Properties
  Accessible surface: 657.661  Positive charged surface: 409.623  Negative charged surface: 248.038  Volume: 351.625
  Hydrophobic surface: 509.278  Hydrophilic surface: 148.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.