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AURORAFEINCHEMIE-ZINC02153171

 MMsINC code: MMs00451753
Type: Ionized
Formula: C17H18NO6S-
SMILES:   S(CCC(NC(=O)CC1=CC(Oc2c1ccc(O)c2C)=O)C(=O)[O-])C
InChI:   InChI=1/C17H19NO6S/c1-9-13(19)4-3-11-10(8-15(21)24-16(9)11)7-14(20)18-12(17(22)23)5-6-25-2/h3-4,8,12,19H,5-7H2,1-2H3,(H,18,20)(H,22,23)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.398 g/mol  logS: -4.08354  SlogP: 0.38092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508383  Sterimol/B1: 2.47705  Sterimol/B2: 4.21508  Sterimol/B3: 5.96352
  Sterimol/B4: 6.13733  Sterimol/L: 15.144 
 
 Surface and Volume Properties
  Accessible surface: 605.531  Positive charged surface: 326.391  Negative charged surface: 279.139  Volume: 321.875
  Hydrophobic surface: 354.023  Hydrophilic surface: 251.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00451752
AURORAFEINCHEMIE-ZINC02153171