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MMsINC code: MMs01282419

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O4S/c1-24-16-7-2-14(3-8-16)6-11-18(21)20-13-12-15-4-9-17(10-5-15)25(19,22)23/h2-5,7-10H,6,11-13H2,1H3,(H,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8249 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.58076	SlogP: 1.63404	Reactive groups: 0

Topological Properties
Globularity: 0.0228385	Sterimol/B1: 2.72467	Sterimol/B2: 2.76485	Sterimol/B3: 4.09688
Sterimol/B4: 4.93811	Sterimol/L: 23.1645

Surface and Volume Properties
Accessible surface: 660.472	Positive charged surface: 415.158	Negative charged surface: 245.314	Volume: 335.625
Hydrophobic surface: 466.601	Hydrophilic surface: 193.871

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

MMs01282420
ENAMINE-ZINC02661369