MMsINC Database Search


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MMsINC code: MMs00632062

Type: Neutral
Formula: C₂₀H₂₄N₂OS

SMILES:

S(C(C(=O)N1CCN(CC1)c1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2OS/c1-16-8-10-19(11-9-16)24-17(2)20(23)22-14-12-21(13-15-22)18-6-4-3-5-7-18/h3-11,17H,12-15H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.754 kcal/mol

Physical Properties
Molecular Weight: 340.491 g/mol	logS: -5.14458	SlogP: 3.82442	Reactive groups: 0

Topological Properties
Globularity: 0.0578756	Sterimol/B1: 2.49189	Sterimol/B2: 3.44111	Sterimol/B3: 3.70477
Sterimol/B4: 6.93548	Sterimol/L: 18.3146

Surface and Volume Properties
Accessible surface: 614.708	Positive charged surface: 381.612	Negative charged surface: 233.095	Volume: 345.25
Hydrophobic surface: 528.693	Hydrophilic surface: 86.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.