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NCID-ZINC01752263

 MMsINC code: MMs02362586
Type: Neutral
Formula: C12H24N2O2S
SMILES:   S(C(CC)(CC)C(=O)N)C(CCCC)C(=O)N
InChI:   InChI=1/C12H24N2O2S/c1-4-7-8-9(10(13)15)17-12(5-2,6-3)11(14)16/h9H,4-8H2,1-3H3,(H2,13,15)(H2,14,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2185 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: 0.185102  Sterimol/B1: 3.62008  Sterimol/B2: 3.75817  Sterimol/B3: 4.50701
  Sterimol/B4: 6.26416  Sterimol/L: 12.6975 
 
 Surface and Volume Properties
  Accessible surface: 474.844  Positive charged surface: 336.556  Negative charged surface: 138.288  Volume: 262.5
  Hydrophobic surface: 280.538  Hydrophilic surface: 194.306
 
 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.