MMsINC Database Search


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MMsINC code: MMs00533503

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccc(OCCCC)cc1

InChI:

InChI=1/C21H24N2O3S2/c1-3-5-12-26-16-8-6-15(7-9-16)22-20(24)14-27-21-23-18-11-10-17(25-4-2)13-19(18)28-21/h6-11,13H,3-5,12,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2395 kcal/mol

Physical Properties
Molecular Weight: 416.566 g/mol	logS: -7.16173	SlogP: 5.6047	Reactive groups: 0

Topological Properties
Globularity: 0.00635702	Sterimol/B1: 2.77172	Sterimol/B2: 2.80123	Sterimol/B3: 2.98788
Sterimol/B4: 5.64564	Sterimol/L: 27.0506

Surface and Volume Properties
Accessible surface: 748.915	Positive charged surface: 470.966	Negative charged surface: 277.949	Volume: 393.125
Hydrophobic surface: 590.269	Hydrophilic surface: 158.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.