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NCID-ZINC01751938

 MMsINC code: MMs02362430
Type: Neutral
Formula: C12H24N2O2S
SMILES:   S(C(CCCC)(CC)C(=O)N)C(CC)C(=O)N
InChI:   InChI=1/C12H24N2O2S/c1-4-7-8-12(6-3,11(14)16)17-9(5-2)10(13)15/h9H,4-8H2,1-3H3,(H2,13,15)(H2,14,16)/t9-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=57.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.402 g/mol  logS: -3.75692  SlogP: 1.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157627  Sterimol/B1: 3.05652  Sterimol/B2: 4.28052  Sterimol/B3: 4.82919
  Sterimol/B4: 6.48475  Sterimol/L: 13.3609 
 
 Surface and Volume Properties
  Accessible surface: 483.306  Positive charged surface: 340.29  Negative charged surface: 143.017  Volume: 262
  Hydrophobic surface: 269.181  Hydrophilic surface: 214.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.