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CHEMSTAR-ZINC01786790

 MMsINC code: MMs01079184
Type: Neutral
Formula: C9H20N2O3S
SMILES:   S(=O)(=O)(CCC(=O)N)CCN(CC)CC
InChI:   InChI=1/C9H20N2O3S/c1-3-11(4-2)6-8-15(13,14)7-5-9(10)12/h3-8H2,1-2H3,(H2,10,12)

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Potential Energy
Epot(MMFF94)=3.63384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.336 g/mol  logS: -0.4145  SlogP: -0.3816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524557  Sterimol/B1: 2.1217  Sterimol/B2: 2.52934  Sterimol/B3: 4.53269
  Sterimol/B4: 6.61531  Sterimol/L: 14.7502 
 
 Surface and Volume Properties
  Accessible surface: 480.232  Positive charged surface: 327.977  Negative charged surface: 152.256  Volume: 225.5
  Hydrophobic surface: 264.616  Hydrophilic surface: 215.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01079185
CHEMSTAR-ZINC01786790