MMsINC Database Search


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MMsINC code: MMs00987624

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

s1cc(c2CCCCCc12)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C19H23NOS/c21-19(20-13-7-10-15-8-3-1-4-9-15)17-14-22-18-12-6-2-5-11-16(17)18/h1,3-4,8-9,14H,2,5-7,10-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6171 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -4.81993	SlogP: 4.37951	Reactive groups: 0

Topological Properties
Globularity: 0.037708	Sterimol/B1: 3.60443	Sterimol/B2: 3.68128	Sterimol/B3: 4.31135
Sterimol/B4: 4.48634	Sterimol/L: 18.9708

Surface and Volume Properties
Accessible surface: 594.522	Positive charged surface: 372.932	Negative charged surface: 221.59	Volume: 318.625
Hydrophobic surface: 559.176	Hydrophilic surface: 35.346

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.