MMsINC Database Search


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MMsINC code: MMs00794180

Type: Neutral
Formula: C₁₇H₁₇NOS

SMILES:

s1c2c(nc1-c1ccc(OCCCC)cc1)cccc2

InChI:

InChI=1/C17H17NOS/c1-2-3-12-19-14-10-8-13(9-11-14)17-18-15-6-4-5-7-16(15)20-17/h4-11H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1686 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -5.85023	SlogP: 5.1422	Reactive groups: 0

Topological Properties
Globularity: 0.0067018	Sterimol/B1: 2.37542	Sterimol/B2: 2.37634	Sterimol/B3: 3.64381
Sterimol/B4: 5.15416	Sterimol/L: 19.5339

Surface and Volume Properties
Accessible surface: 549.152	Positive charged surface: 330.56	Negative charged surface: 218.592	Volume: 280.25
Hydrophobic surface: 496.656	Hydrophilic surface: 52.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.