MMsINC Database Search


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MMsINC code: MMs03607106

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1cc(ccc1C)\C=C/C(O)=O

InChI:

InChI=1/C20H23NO6S/c1-14-4-5-15(7-9-20(22)23)13-19(14)28(24,25)21-11-10-16-6-8-17(26-2)18(12-16)27-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,22,23)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3849 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -3.78868	SlogP: 2.63099	Reactive groups: 0

Topological Properties
Globularity: 0.154714	Sterimol/B1: 2.34274	Sterimol/B2: 4.8046	Sterimol/B3: 5.81065
Sterimol/B4: 8.35625	Sterimol/L: 18.1755

Surface and Volume Properties
Accessible surface: 675.415	Positive charged surface: 438.279	Negative charged surface: 237.137	Volume: 367.75
Hydrophobic surface: 504.036	Hydrophilic surface: 171.379

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.