MMsINC Database Search


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MMsINC code: MMs02934801

Type: Neutral
Formula: C₁₉H₂₅NO₃S

SMILES:

S(=O)(=O)(NCCOc1ccccc1C(C)C)c1ccc(cc1)CC

InChI:

InChI=1/C19H25NO3S/c1-4-16-9-11-17(12-10-16)24(21,22)20-13-14-23-19-8-6-5-7-18(19)15(2)3/h5-12,15,20H,4,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6161 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -5.24763	SlogP: 3.72967	Reactive groups: 0

Topological Properties
Globularity: 0.0816168	Sterimol/B1: 3.07943	Sterimol/B2: 3.97814	Sterimol/B3: 5.52489
Sterimol/B4: 6.5191	Sterimol/L: 17.8934

Surface and Volume Properties
Accessible surface: 637.45	Positive charged surface: 392.838	Negative charged surface: 244.612	Volume: 342.75
Hydrophobic surface: 497.421	Hydrophilic surface: 140.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.