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ASINEX-ZINC00801468

 MMsINC code: MMs00170381
Type: Neutral
Formula: C14H20N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCC)C
InChI:   InChI=1/C14H20N2O2S/c1-3-4-11(17)16-14-12(13(15)18)9-6-5-8(2)7-10(9)19-14/h8H,3-7H2,1-2H3,(H2,15,18)(H,16,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=41.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -4.13248  SlogP: 2.71034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331279  Sterimol/B1: 2.95843  Sterimol/B2: 3.18006  Sterimol/B3: 3.21126
  Sterimol/B4: 6.5086  Sterimol/L: 16.4971 
 
 Surface and Volume Properties
  Accessible surface: 526.078  Positive charged surface: 371.328  Negative charged surface: 154.75  Volume: 269.5
  Hydrophobic surface: 352.944  Hydrophilic surface: 173.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.