MMsINC Database Search


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MMsINC code: MMs00983209

Type: Neutral
Formula: C₂₂H₂₁NO₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCc1ccc(OCC)cc1)cccc3C

InChI:

InChI=1/C22H21NO3S/c1-3-25-17-9-7-15(8-10-17)12-23-22(24)19-11-16-13-26-18-6-4-5-14(2)20(18)21(16)27-19/h4-11H,3,12-13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9674 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -6.52505	SlogP: 5.47742	Reactive groups: 0

Topological Properties
Globularity: 0.0300487	Sterimol/B1: 3.19585	Sterimol/B2: 3.31679	Sterimol/B3: 4.19268
Sterimol/B4: 8.00595	Sterimol/L: 19.6892

Surface and Volume Properties
Accessible surface: 667.806	Positive charged surface: 408.775	Negative charged surface: 259.031	Volume: 360.5
Hydrophobic surface: 561.564	Hydrophilic surface: 106.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.