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MMsINC code: MMs01693368

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(OC)c(C)c(OC)c1

InChI:

InChI=1/C18H22N2O5S/c1-12-16(24-2)10-14(11-17(12)25-3)18(21)20-9-8-13-4-6-15(7-5-13)26(19,22)23/h4-7,10-11H,8-9H2,1-3H3,(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)=57.5925 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.84822	SlogP: 1.63209	Reactive groups: 0

Topological Properties
Globularity: 0.0283568	Sterimol/B1: 3.61321	Sterimol/B2: 3.62262	Sterimol/B3: 5.25917
Sterimol/B4: 6.20709	Sterimol/L: 19.8748

Surface and Volume Properties
Accessible surface: 657.132	Positive charged surface: 439.932	Negative charged surface: 217.2	Volume: 343.375
Hydrophobic surface: 475.943	Hydrophilic surface: 181.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01693369
ENAMINE-ZINC06653001