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NCID-ZINC01621160

 MMsINC code: MMs02269112
Type: Neutral
Formula: C9H16N2O4S
SMILES:   S=C(NCCCC(O)=O)NCCCC(O)=O
InChI:   InChI=1/C9H16N2O4S/c12-7(13)3-1-5-10-9(16)11-6-2-4-8(14)15/h1-6H2,(H,12,13)(H,14,15)(H2,10,11,16)

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Potential Energy
Epot(MMFF94)=-8.74117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.303 g/mol  logS: -0.98003  SlogP: 0.1801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0147366  Sterimol/B1: 2.37494  Sterimol/B2: 2.37558  Sterimol/B3: 3.14817
  Sterimol/B4: 4.98124  Sterimol/L: 18.6854 
 
 Surface and Volume Properties
  Accessible surface: 492.975  Positive charged surface: 320.317  Negative charged surface: 172.658  Volume: 222.75
  Hydrophobic surface: 198.849  Hydrophilic surface: 294.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs02269113
NCID-ZINC01621160