MMsINC Database Search


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MMsINC code: MMs02673830

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S=C(N1CCOCC1)Cc1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C17H19NO2S/c1-19-16-5-4-14-10-13(2-3-15(14)12-16)11-17(21)18-6-8-20-9-7-18/h2-5,10,12H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.657 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -5.17813	SlogP: 3.05047	Reactive groups: 0

Topological Properties
Globularity: 0.0598172	Sterimol/B1: 3.18473	Sterimol/B2: 3.5524	Sterimol/B3: 3.73364
Sterimol/B4: 5.07067	Sterimol/L: 17.592

Surface and Volume Properties
Accessible surface: 539.872	Positive charged surface: 381.542	Negative charged surface: 148.893	Volume: 293.25
Hydrophobic surface: 470.293	Hydrophilic surface: 69.579

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.