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MMsINC code: MMs03316672

Type: Ionized
Formula: C₂₃H₂₄NO₄S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1ccc(OC)cc1C(C)(C)C

InChI:

InChI=1/C23H25NO4S/c1-14-20(22(25)26)29-21(24-14)16-8-6-15(7-9-16)13-28-19-11-10-17(27-5)12-18(19)23(2,3)4/h6-12H,13H2,1-5H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.011 kcal/mol

Physical Properties
Molecular Weight: 410.514 g/mol	logS: -7.21112	SlogP: 4.63352	Reactive groups: 0

Topological Properties
Globularity: 0.0598426	Sterimol/B1: 2.43373	Sterimol/B2: 4.59965	Sterimol/B3: 5.30439
Sterimol/B4: 6.16394	Sterimol/L: 21.6345

Surface and Volume Properties
Accessible surface: 695.361	Positive charged surface: 427.506	Negative charged surface: 267.855	Volume: 396.625
Hydrophobic surface: 541.226	Hydrophilic surface: 154.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03316671
PUBCHEM-ZINC05592530