MMsINC Database Search


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MMsINC code: MMs01509511

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(Oc1c(cccc1C)C)=O

InChI:

InChI=1/C19H21NO4S/c1-14-6-5-7-15(2)18(14)24-19(21)16-8-10-17(11-9-16)25(22,23)20-12-3-4-13-20/h5-11H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9618 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.28582	SlogP: 3.30714	Reactive groups: 0

Topological Properties
Globularity: 0.0622955	Sterimol/B1: 2.22232	Sterimol/B2: 3.07583	Sterimol/B3: 4.42632
Sterimol/B4: 7.14055	Sterimol/L: 17.5693

Surface and Volume Properties
Accessible surface: 610.82	Positive charged surface: 365.062	Negative charged surface: 245.759	Volume: 337.375
Hydrophobic surface: 532.443	Hydrophilic surface: 78.377

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.