MMsINC Database Search


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MMsINC code: MMs02733638

Type: Neutral
Formula: C₂₁H₂₃NO₂S

SMILES:

S1c2c(cccc2OCCN2CCCCC2)C(=O)Cc2c1cccc2

InChI:

InChI=1/C21H23NO2S/c23-18-15-16-7-2-3-10-20(16)25-21-17(18)8-6-9-19(21)24-14-13-22-11-4-1-5-12-22/h2-3,6-10H,1,4-5,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8455 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -5.42134	SlogP: 4.44127	Reactive groups: 0

Topological Properties
Globularity: 0.093302	Sterimol/B1: 2.94878	Sterimol/B2: 3.35728	Sterimol/B3: 4.77669
Sterimol/B4: 9.30527	Sterimol/L: 15.469

Surface and Volume Properties
Accessible surface: 615.768	Positive charged surface: 409.845	Negative charged surface: 205.923	Volume: 344.625
Hydrophobic surface: 554.887	Hydrophilic surface: 60.881

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

MMs02733639
PUBCHEM-ZINC00726335