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ANALYTICONDISCOVERY-ZINC03839545

 MMsINC code: MMs00026644
Type: Neutral
Formula: C12H15NO5S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H15NO5S/c1-8-2-4-10(5-3-8)19(17,18)13-7-9(14)6-11(13)12(15)16/h2-5,9,11,14H,6-7H2,1H3,(H,15,16)/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=49.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -1.91627  SlogP: 0.20352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152267  Sterimol/B1: 2.87584  Sterimol/B2: 4.27713  Sterimol/B3: 4.31481
  Sterimol/B4: 5.49196  Sterimol/L: 12.9788 
 
 Surface and Volume Properties
  Accessible surface: 470.608  Positive charged surface: 279.604  Negative charged surface: 191.004  Volume: 246.125
  Hydrophobic surface: 299.789  Hydrophilic surface: 170.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00026645
ANALYTICONDISCOVERY-ZINC03839545