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PUBCHEM-ZINC06762822

 MMsINC code: MMs03856246
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.85685 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: 0.0525117  Sterimol/B1: 2.10152  Sterimol/B2: 3.02351  Sterimol/B3: 3.13993
  Sterimol/B4: 8.71022  Sterimol/L: 14.6047 
 
 Surface and Volume Properties
  Accessible surface: 482.493  Positive charged surface: 294.05  Negative charged surface: 188.443  Volume: 218.875
  Hydrophobic surface: 240.153  Hydrophilic surface: 242.34
 
 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


MMs03856247
PUBCHEM-ZINC06762822