MMsINC Database Search


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MMsINC code: MMs01318763

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

s1c2CCCc2cc1C(=O)NCCCc1ccccc1

InChI:

InChI=1/C17H19NOS/c19-17(16-12-14-9-4-10-15(14)20-16)18-11-5-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7006 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.94241	SlogP: 3.59931	Reactive groups: 0

Topological Properties
Globularity: 0.0362842	Sterimol/B1: 2.69741	Sterimol/B2: 3.61314	Sterimol/B3: 3.65804
Sterimol/B4: 5.89749	Sterimol/L: 18.4124

Surface and Volume Properties
Accessible surface: 565.379	Positive charged surface: 357.938	Negative charged surface: 207.441	Volume: 287.625
Hydrophobic surface: 517.688	Hydrophilic surface: 47.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.