MMsINC Database Search


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MMsINC code: MMs01501892

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

s1c2CCCCc2cc1C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C16H17NO2S/c1-19-13-8-6-12(7-9-13)17-16(18)15-10-11-4-2-3-5-14(11)20-15/h6-10H,2-5H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9486 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -4.30073	SlogP: 3.88774	Reactive groups: 0

Topological Properties
Globularity: 0.0205351	Sterimol/B1: 2.64842	Sterimol/B2: 2.80719	Sterimol/B3: 3.20753
Sterimol/B4: 5.21288	Sterimol/L: 18.0579

Surface and Volume Properties
Accessible surface: 524.594	Positive charged surface: 352.877	Negative charged surface: 171.716	Volume: 275.75
Hydrophobic surface: 471.792	Hydrophilic surface: 52.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.