MMsINC Database Search


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MMsINC code: MMs01590742

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

s1cc(cc1)\C=C\C(=O)c1ccc(OCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H19NO3S/c21-18(8-3-15-9-12-24-14-15)16-4-6-17(7-5-16)23-13-19(22)20-10-1-2-11-20/h3-9,12,14H,1-2,10-11,13H2/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3372 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -4.2866	SlogP: 3.6454	Reactive groups: 1

Topological Properties
Globularity: 0.00807673	Sterimol/B1: 2.51873	Sterimol/B2: 2.7141	Sterimol/B3: 2.95787
Sterimol/B4: 8.65522	Sterimol/L: 20.0639

Surface and Volume Properties
Accessible surface: 621.974	Positive charged surface: 336.921	Negative charged surface: 285.053	Volume: 326
Hydrophobic surface: 543.092	Hydrophilic surface: 78.882

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.