MMsINC Database Search


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MMsINC code: MMs00658716

Type: Neutral
Formula: C₂₂H₂₁NO₂S

SMILES:

S=C(N1CCOCC1)c1ccc(OCc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C22H21NO2S/c26-22(23-12-14-24-15-13-23)18-8-10-20(11-9-18)25-16-19-6-3-5-17-4-1-2-7-21(17)19/h1-11H,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.372 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -6.88456	SlogP: 4.6929	Reactive groups: 0

Topological Properties
Globularity: 0.0303836	Sterimol/B1: 2.81532	Sterimol/B2: 3.75295	Sterimol/B3: 3.96007
Sterimol/B4: 7.23362	Sterimol/L: 18.9094

Surface and Volume Properties
Accessible surface: 627.885	Positive charged surface: 366.333	Negative charged surface: 251.171	Volume: 353
Hydrophobic surface: 552.621	Hydrophilic surface: 75.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.