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CHEMBLOCK-ZINC04342686

 MMsINC code: MMs00547596
Type: Neutral
Formula: C9H18N2O2S
SMILES:   S1CC(N)C(N)C1CCCCC(O)=O
InChI:   InChI=1/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/t6-,7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=38.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.321 g/mol  logS: -0.59705  SlogP: 0.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756024  Sterimol/B1: 2.31797  Sterimol/B2: 3.01397  Sterimol/B3: 3.74905
  Sterimol/B4: 5.42403  Sterimol/L: 14.6067 
 
 Surface and Volume Properties
  Accessible surface: 444.021  Positive charged surface: 322.467  Negative charged surface: 121.554  Volume: 211.25
  Hydrophobic surface: 198.833  Hydrophilic surface: 245.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00547597
CHEMBLOCK-ZINC04342686