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NCID-ZINC04683022

 MMsINC code: MMs02392653
Type: Neutral
Formula: C7H11NO2S
SMILES:   S1C(C)(C)C(N=C1C)C(O)=O
InChI:   InChI=1/C7H11NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h5H,1-3H3,(H,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=47.1776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.236 g/mol  logS: -1.87096  SlogP: 1.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209329  Sterimol/B1: 3.29212  Sterimol/B2: 3.40047  Sterimol/B3: 4.18045
  Sterimol/B4: 4.2691  Sterimol/L: 9.43703 
 
 Surface and Volume Properties
  Accessible surface: 347.609  Positive charged surface: 206.913  Negative charged surface: 140.696  Volume: 156.625
  Hydrophobic surface: 184.499  Hydrophilic surface: 163.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02392654
NCID-ZINC04683022