MMsINC Database Search


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MMsINC code: MMs00130990

Type: Neutral
Formula: C₂₀H₃₀N₂OS

SMILES:

S(CC(=O)N(C1CCCCC1)C1CCCCC1)c1ccccc1N

InChI:

InChI=1/C20H30N2OS/c21-18-13-7-8-14-19(18)24-15-20(23)22(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-14,16-17H,1-6,9-12,15,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.201 kcal/mol

Physical Properties
Molecular Weight: 346.539 g/mol	logS: -5.13602	SlogP: 4.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0959239	Sterimol/B1: 3.51674	Sterimol/B2: 3.97609	Sterimol/B3: 5.06201
Sterimol/B4: 6.76693	Sterimol/L: 16.2868

Surface and Volume Properties
Accessible surface: 602.563	Positive charged surface: 416.668	Negative charged surface: 185.894	Volume: 352.5
Hydrophobic surface: 510.308	Hydrophilic surface: 92.255

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.