MMsINC Database Search


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MMsINC code: MMs01705643

Type: Neutral
Formula: C₁₈H₂₄N₂O₅S₂

SMILES:

S1CCCSC1c1ccc(OCC(OCC(=O)NC(=O)NCCC)=O)cc1

InChI:

InChI=1/C18H24N2O5S2/c1-2-8-19-18(23)20-15(21)11-25-16(22)12-24-14-6-4-13(5-7-14)17-26-9-3-10-27-17/h4-7,17H,2-3,8-12H2,1H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9695 kcal/mol

Physical Properties
Molecular Weight: 412.531 g/mol	logS: -4.96217	SlogP: 2.8086	Reactive groups: 1

Topological Properties
Globularity: 0.010351	Sterimol/B1: 2.95944	Sterimol/B2: 3.6638	Sterimol/B3: 3.66427
Sterimol/B4: 6.30691	Sterimol/L: 25.4866

Surface and Volume Properties
Accessible surface: 721.839	Positive charged surface: 475.861	Negative charged surface: 245.978	Volume: 375.75
Hydrophobic surface: 480.482	Hydrophilic surface: 241.357

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.