MMsINC Database Search


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MMsINC code: MMs01721730

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

s1ccc(-c2ccc(cc2)C)c1C(=O)NC1CCCCC1

InChI:

InChI=1/C18H21NOS/c1-13-7-9-14(10-8-13)16-11-12-21-17(16)18(20)19-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.681 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.70912	SlogP: 4.78602	Reactive groups: 0

Topological Properties
Globularity: 0.0684568	Sterimol/B1: 2.3026	Sterimol/B2: 3.18189	Sterimol/B3: 3.48472
Sterimol/B4: 9.79487	Sterimol/L: 14.4492

Surface and Volume Properties
Accessible surface: 558.481	Positive charged surface: 343.307	Negative charged surface: 215.174	Volume: 301.75
Hydrophobic surface: 535.518	Hydrophilic surface: 22.963

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.