MMsINC Database Search


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MMsINC code: MMs01610990

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

s1c(ccc1C)C(=O)N1CCN(CC1)c1cc(OC)ccc1

InChI:

InChI=1/C17H20N2O2S/c1-13-6-7-16(22-13)17(20)19-10-8-18(9-11-19)14-4-3-5-15(12-14)21-2/h3-7,12H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.931 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -3.46605	SlogP: 3.02752	Reactive groups: 0

Topological Properties
Globularity: 0.0544849	Sterimol/B1: 2.28771	Sterimol/B2: 3.51872	Sterimol/B3: 3.57272
Sterimol/B4: 7.62538	Sterimol/L: 16.6406

Surface and Volume Properties
Accessible surface: 564.033	Positive charged surface: 375.337	Negative charged surface: 188.697	Volume: 302.75
Hydrophobic surface: 506.216	Hydrophilic surface: 57.817

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.