MMsINC Database Search


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MMsINC code: MMs00983350

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

s1c-2c(cc1C(=O)N1CCOCC1)COc1c-2cccc1

InChI:

InChI=1/C16H15NO3S/c18-16(17-5-7-19-8-6-17)14-9-11-10-20-13-4-2-1-3-12(13)15(11)21-14/h1-4,9H,5-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.767 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -4.09113	SlogP: 3.0463	Reactive groups: 0

Topological Properties
Globularity: 0.0490861	Sterimol/B1: 2.46008	Sterimol/B2: 2.64273	Sterimol/B3: 4.05805
Sterimol/B4: 6.79606	Sterimol/L: 15.8803

Surface and Volume Properties
Accessible surface: 500.894	Positive charged surface: 335.087	Negative charged surface: 165.807	Volume: 272.25
Hydrophobic surface: 429.456	Hydrophilic surface: 71.438

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.