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NCID-ZINC01579631

 MMsINC code: MMs02237418
Type: Neutral
Formula: C11H23N3O2S
SMILES:   S(CCC(NC(=O)C(N)CCCC)C(=O)N)C
InChI:   InChI=1/C11H23N3O2S/c1-3-4-5-8(12)11(16)14-9(10(13)15)6-7-17-2/h8-9H,3-7,12H2,1-2H3,(H2,13,15)(H,14,16)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=41.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.39 g/mol  logS: -2.4861  SlogP: 0.2271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590496  Sterimol/B1: 2.64343  Sterimol/B2: 3.5715  Sterimol/B3: 5.79499
  Sterimol/B4: 5.98862  Sterimol/L: 13.9647 
 
 Surface and Volume Properties
  Accessible surface: 535.983  Positive charged surface: 367.6  Negative charged surface: 168.383  Volume: 263.75
  Hydrophobic surface: 294.829  Hydrophilic surface: 241.154
 
 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


MMs02237419
NCID-ZINC01579631