MMsINC Database Search


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MMsINC code: MMs00234703

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C18H22N2O4S/c21-18(19-13-16-7-4-12-24-16)14-8-10-17(11-9-14)25(22,23)20-15-5-2-1-3-6-15/h4,7-12,15,20H,1-3,5-6,13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7805 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.3596	SlogP: 3.087	Reactive groups: 0

Topological Properties
Globularity: 0.0804095	Sterimol/B1: 2.54592	Sterimol/B2: 4.01594	Sterimol/B3: 4.30044
Sterimol/B4: 8.18289	Sterimol/L: 16.0789

Surface and Volume Properties
Accessible surface: 623.865	Positive charged surface: 360.037	Negative charged surface: 263.829	Volume: 333.625
Hydrophobic surface: 484.795	Hydrophilic surface: 139.07

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.