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NCID-ZINC01579632

 MMsINC code: MMs02237420
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+/m0/s1

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Potential Energy
Epot(MMFF94)=45.2172 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: 0.0581797  Sterimol/B1: 2.63726  Sterimol/B2: 3.58232  Sterimol/B3: 5.70653
  Sterimol/B4: 5.87232  Sterimol/L: 13.9377 
 
 Surface and Volume Properties
  Accessible surface: 534.737  Positive charged surface: 359.651  Negative charged surface: 175.086  Volume: 263.375
  Hydrophobic surface: 291.511  Hydrophilic surface: 243.226
 
 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


MMs02237421
NCID-ZINC01579632