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ASINEX-ZINC01782158

 MMsINC code: MMs00257321
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(CCC(NC(=O)c1occc1)C(O)=O)C
InChI:   InChI=1/C10H13NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=28.8186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -2.47207  SlogP: 1.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863149  Sterimol/B1: 2.10914  Sterimol/B2: 3.16707  Sterimol/B3: 3.43592
  Sterimol/B4: 8.73182  Sterimol/L: 13.5029 
 
 Surface and Volume Properties
  Accessible surface: 465.338  Positive charged surface: 248.963  Negative charged surface: 216.375  Volume: 218.375
  Hydrophobic surface: 294.852  Hydrophilic surface: 170.486
 
 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


MMs00257322
ASINEX-ZINC01782158