MMsINC Database Search


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MMsINC code: MMs01148313

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S1CCN(C(=O)c2ccccc2OC)C1c1ccc(OC)cc1OC

InChI:

InChI=1/C19H21NO4S/c1-22-13-8-9-15(17(12-13)24-3)19-20(10-11-25-19)18(21)14-6-4-5-7-16(14)23-2/h4-9,12,19H,10-11H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.889 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.36551	SlogP: 3.6957	Reactive groups: 0

Topological Properties
Globularity: 0.232946	Sterimol/B1: 2.15071	Sterimol/B2: 4.47111	Sterimol/B3: 6.01497
Sterimol/B4: 8.64588	Sterimol/L: 14.3208

Surface and Volume Properties
Accessible surface: 605.612	Positive charged surface: 451.662	Negative charged surface: 153.95	Volume: 338.625
Hydrophobic surface: 532.25	Hydrophilic surface: 73.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.