MMsINC Database Search


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MMsINC code: MMs01796091

Type: Neutral
Formula: C₂₂H₂₃NO₆S

SMILES:

S(=O)(=O)(NC(CC)C(Oc1ccc2c(OC(=O)C=C2C)c1C)=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO6S/c1-5-18(23-30(26,27)16-8-6-13(2)7-9-16)22(25)28-19-11-10-17-14(3)12-20(24)29-21(17)15(19)4/h6-12,18,23H,5H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.231 kcal/mol

Physical Properties
Molecular Weight: 429.493 g/mol	logS: -6.24325	SlogP: 3.28824	Reactive groups: 0

Topological Properties
Globularity: 0.0560978	Sterimol/B1: 2.33689	Sterimol/B2: 2.73383	Sterimol/B3: 6.17642
Sterimol/B4: 8.16652	Sterimol/L: 19.1911

Surface and Volume Properties
Accessible surface: 669.446	Positive charged surface: 373.259	Negative charged surface: 296.186	Volume: 388.25
Hydrophobic surface: 503.705	Hydrophilic surface: 165.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.