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NCID-ZINC04806131

MMsINC code: MMs02409064

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)=30.4137 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: 0.0637112  Sterimol/B1: 2.94651  Sterimol/B2: 3.49342  Sterimol/B3: 3.5099
  Sterimol/B4: 3.63973  Sterimol/L: 13.7429 
 
 Surface and Volume Properties
  Accessible surface: 405.478  Positive charged surface: 267.893  Negative charged surface: 137.585  Volume: 178
  Hydrophobic surface: 182.735  Hydrophilic surface: 222.743
 
 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.