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AURORAFEINCHEMIE-ZINC02153171

 MMsINC code: MMs00451752
Type: Neutral
Formula: C17H19NO6S
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)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.406 g/mol  logS: -3.82309  SlogP: 1.71562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689307  Sterimol/B1: 2.81847  Sterimol/B2: 4.57519  Sterimol/B3: 4.9708
  Sterimol/B4: 6.05281  Sterimol/L: 15.5981 
 
 Surface and Volume Properties
  Accessible surface: 620.566  Positive charged surface: 363.465  Negative charged surface: 257.102  Volume: 325.25
  Hydrophobic surface: 360.709  Hydrophilic surface: 259.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00451753
AURORAFEINCHEMIE-ZINC02153171