MMsINC Database Search


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MMsINC code: MMs01222522

Type: Neutral
Formula: C₁₉H₁₇NO₃S

SMILES:

S(=O)(=O)(\N=C\c1c2c(ccc1O)cccc2)CCc1ccccc1

InChI:

InChI=1/C19H17NO3S/c21-19-11-10-16-8-4-5-9-17(16)18(19)14-20-24(22,23)13-12-15-6-2-1-3-7-15/h1-11,14,21H,12-13H2/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5685 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -5.05415	SlogP: 3.53677	Reactive groups: 0

Topological Properties
Globularity: 0.0330481	Sterimol/B1: 3.61461	Sterimol/B2: 3.65379	Sterimol/B3: 4.13973
Sterimol/B4: 5.36596	Sterimol/L: 18.8281

Surface and Volume Properties
Accessible surface: 597.005	Positive charged surface: 307.552	Negative charged surface: 277.505	Volume: 316.5
Hydrophobic surface: 488.196	Hydrophilic surface: 108.809

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.