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MMsINC code: MMs01262380

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCNCc1ccccc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H22N2O4S/c1-2-24-18(21)16-8-10-17(11-9-16)25(22,23)20-13-12-19-14-15-6-4-3-5-7-15/h3-11,19-20H,2,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7786 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.46664	SlogP: 2.1978	Reactive groups: 0

Topological Properties
Globularity: 0.0546127	Sterimol/B1: 2.16592	Sterimol/B2: 3.47388	Sterimol/B3: 4.19291
Sterimol/B4: 10.2867	Sterimol/L: 17.4752

Surface and Volume Properties
Accessible surface: 662.534	Positive charged surface: 404.608	Negative charged surface: 257.926	Volume: 338.5
Hydrophobic surface: 496.069	Hydrophilic surface: 166.465

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

MMs01262381
ENAMINE-ZINC02631240