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AURORAFEINCHEMIE-ZINC02425301

 MMsINC code: MMs00453383
Type: Neutral
Formula: C9H16N2O3S
SMILES:   S(CCC(NC(=O)NCC=C)C(O)=O)C
InChI:   InChI=1/C9H16N2O3S/c1-3-5-10-9(14)11-7(8(12)13)4-6-15-2/h3,7H,1,4-6H2,2H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.83875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.304 g/mol  logS: -1.29005  SlogP: 0.6779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605775  Sterimol/B1: 2.01501  Sterimol/B2: 2.97634  Sterimol/B3: 3.05713
  Sterimol/B4: 9.01373  Sterimol/L: 13.8022 
 
 Surface and Volume Properties
  Accessible surface: 484.319  Positive charged surface: 295.976  Negative charged surface: 188.344  Volume: 221.375
  Hydrophobic surface: 241.32  Hydrophilic surface: 242.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00453384
AURORAFEINCHEMIE-ZINC02425301