MMsINC Database Search


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MMsINC code: MMs02698917

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C18H22N2O3S/c1-2-6-18(21)20-16-9-11-17(12-10-16)24(22,23)19-14-13-15-7-4-3-5-8-15/h3-5,7-12,19H,2,6,13-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9455 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.97867	SlogP: 2.94617	Reactive groups: 0

Topological Properties
Globularity: 0.0438637	Sterimol/B1: 3.25933	Sterimol/B2: 3.86542	Sterimol/B3: 3.99595
Sterimol/B4: 7.28465	Sterimol/L: 19.3412

Surface and Volume Properties
Accessible surface: 629.468	Positive charged surface: 380.77	Negative charged surface: 248.698	Volume: 331.25
Hydrophobic surface: 481.453	Hydrophilic surface: 148.015

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