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NCID-ZINC04806129

 MMsINC code: MMs02409063
Type: Neutral
Formula: C7H13NO3S
SMILES:   S(=O)(CCC(N)C(O)=O)CC=C
InChI:   InChI=1/C7H13NO3S/c1-2-4-12(11)5-3-6(8)7(9)10/h2,6H,1,3-5,8H2,(H,9,10)/t6-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=29.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.251 g/mol  logS: -0.23639  SlogP: -0.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526756  Sterimol/B1: 2.30386  Sterimol/B2: 3.40398  Sterimol/B3: 3.65145
  Sterimol/B4: 4.11468  Sterimol/L: 13.7187 
 
 Surface and Volume Properties
  Accessible surface: 403.928  Positive charged surface: 262.796  Negative charged surface: 141.132  Volume: 175.625
  Hydrophobic surface: 177.171  Hydrophilic surface: 226.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.