MMsINC Database Search


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MMsINC code: MMs01653017

Type: Neutral
Formula: C₂₀H₂₆N₄O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H26N4O2S/c25-27(26,24-10-4-5-11-24)19-8-9-20(21-16-19)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.294 kcal/mol

Physical Properties
Molecular Weight: 386.52 g/mol	logS: -2.64598	SlogP: 2.4547	Reactive groups: 0

Topological Properties
Globularity: 0.0530733	Sterimol/B1: 2.93015	Sterimol/B2: 3.92794	Sterimol/B3: 4.37149
Sterimol/B4: 5.79122	Sterimol/L: 19.7361

Surface and Volume Properties
Accessible surface: 657.48	Positive charged surface: 463.159	Negative charged surface: 194.321	Volume: 370.125
Hydrophobic surface: 570.15	Hydrophilic surface: 87.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01653018
ENAMINE-ZINC06079035