MMsINC Database Search


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MMsINC code: MMs00571612

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

s1cccc1C(=O)CCNc1ccc(cc1)C(OCCN(CC)CC)=O

InChI:

InChI=1/C20H26N2O3S/c1-3-22(4-2)13-14-25-20(24)16-7-9-17(10-8-16)21-12-11-18(23)19-6-5-15-26-19/h5-10,15,21H,3-4,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1986 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -3.90322	SlogP: 3.9316	Reactive groups: 0

Topological Properties
Globularity: 0.0196551	Sterimol/B1: 2.70758	Sterimol/B2: 4.18949	Sterimol/B3: 5.02428
Sterimol/B4: 6.33055	Sterimol/L: 21.8956

Surface and Volume Properties
Accessible surface: 690.976	Positive charged surface: 428.937	Negative charged surface: 262.039	Volume: 371.25
Hydrophobic surface: 563.374	Hydrophilic surface: 127.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00571613
CHEMBLOCK-ZINC04708724