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AURORAFEINCHEMIE-ZINC04073354

 MMsINC code: MMs00466340
Type: Ionized
Formula: C18H20NO7S-
SMILES:   S(=O)(CCC(NC(=O)CCC=1C(Oc2c(ccc(O)c2)C=1C)=O)C(=O)[O-])C
InChI:   InChI=1/C18H21NO7S/c1-10-12-4-3-11(20)9-15(12)26-18(24)13(10)5-6-16(21)19-14(17(22)23)7-8-27(2)25/h3-4,9,14,20H,5-8H2,1-2H3,(H,19,21)(H,22,23)/p-1/t14-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.424 g/mol  logS: -3.40416  SlogP: -0.1318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391634  Sterimol/B1: 3.4751  Sterimol/B2: 3.55255  Sterimol/B3: 3.75014
  Sterimol/B4: 7.54528  Sterimol/L: 19.0478 
 
 Surface and Volume Properties
  Accessible surface: 649.713  Positive charged surface: 368.602  Negative charged surface: 281.111  Volume: 347.5
  Hydrophobic surface: 397.375  Hydrophilic surface: 252.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00466339
AURORAFEINCHEMIE-ZINC04073354