MMsINC Database Search


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MMsINC code: MMs02609704

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

s1cc(cc1C(=O)N1CCOCC1)-c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO3S/c1-19-14-4-2-12(3-5-14)13-10-15(21-11-13)16(18)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.026 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.99993	SlogP: 2.8961	Reactive groups: 0

Topological Properties
Globularity: 0.046163	Sterimol/B1: 2.07321	Sterimol/B2: 3.11765	Sterimol/B3: 4.17475
Sterimol/B4: 5.98693	Sterimol/L: 17.1089

Surface and Volume Properties
Accessible surface: 527.516	Positive charged surface: 347.833	Negative charged surface: 179.683	Volume: 285.25
Hydrophobic surface: 468.887	Hydrophilic surface: 58.629

Pharmacophoric Properties
Hydrogen bond donors: 0	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.