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BACHEM-ZINC02575121

 MMsINC code: MMs00484498
Type: Neutral
Formula: C11H23N3O2S
SMILES:   S(CCC(NC(=O)C(N)CC(C)C)C(=O)N)C
InChI:   InChI=1/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=50.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.39 g/mol  logS: -2.4861  SlogP: 0.083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117261  Sterimol/B1: 2.42872  Sterimol/B2: 5.16128  Sterimol/B3: 5.23969
  Sterimol/B4: 5.72131  Sterimol/L: 14.4453 
 
 Surface and Volume Properties
  Accessible surface: 528.617  Positive charged surface: 356.788  Negative charged surface: 171.829  Volume: 260.875
  Hydrophobic surface: 276.206  Hydrophilic surface: 252.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00484499
BACHEM-ZINC02575121