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NCID-ZINC01703397

 MMsINC code: MMs02332449
Type: Neutral
Formula: C8H13NO4S
SMILES:   S(CCC(NC(OC=C)=O)C(O)=O)C
InChI:   InChI=1/C8H13NO4S/c1-3-13-8(12)9-6(7(10)11)4-5-14-2/h3,6H,1,4-5H2,2H3,(H,9,12)(H,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=26.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.261 g/mol  logS: -1.20087  SlogP: 1.0624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0639733  Sterimol/B1: 2.19355  Sterimol/B2: 2.91337  Sterimol/B3: 3.00322
  Sterimol/B4: 8.22995  Sterimol/L: 13.7623 
 
 Surface and Volume Properties
  Accessible surface: 446.102  Positive charged surface: 244.938  Negative charged surface: 201.164  Volume: 199.375
  Hydrophobic surface: 225.927  Hydrophilic surface: 220.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02332450
NCID-ZINC01703397