MMsINC Database Search


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MMsINC code: MMs01669404

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCc1c(n(nc1C)-c1ccccc1)C)=O

InChI:

InChI=1/C21H23N3O4S/c1-15-20(16(2)24(22-15)18-8-6-5-7-9-18)14-28-21(25)17-10-12-19(13-11-17)29(26,27)23(3)4/h5-13H,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5965 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -4.22876	SlogP: 3.36284	Reactive groups: 0

Topological Properties
Globularity: 0.0808897	Sterimol/B1: 2.4853	Sterimol/B2: 2.50553	Sterimol/B3: 6.34615
Sterimol/B4: 7.74434	Sterimol/L: 20.1192

Surface and Volume Properties
Accessible surface: 698.008	Positive charged surface: 421.911	Negative charged surface: 276.098	Volume: 386.5
Hydrophobic surface: 584.993	Hydrophilic surface: 113.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.