MMsINC Database Search


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MMsINC code: MMs03316653

Type: Ionized
Formula: C₂₂H₂₂NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C22H23NO3S/c1-13(2)19-10-9-18(11-14(19)3)26-12-16-5-7-17(8-6-16)21-23-15(4)20(27-21)22(24)25/h5-11,13H,12H2,1-4H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1054 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -7.43289	SlogP: 4.75924	Reactive groups: 0

Topological Properties
Globularity: 0.0454995	Sterimol/B1: 2.14386	Sterimol/B2: 2.7339	Sterimol/B3: 5.1652
Sterimol/B4: 5.89135	Sterimol/L: 21.7195

Surface and Volume Properties
Accessible surface: 679.387	Positive charged surface: 387.353	Negative charged surface: 292.034	Volume: 371.375
Hydrophobic surface: 536.981	Hydrophilic surface: 142.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03316652
PUBCHEM-ZINC05592520