MMsINC Database Search


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MMsINC code: MMs01359719

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H22N2O3S/c1-5-25(22,23)15-10-11-17-16(12-15)21-18(24-17)20-14-8-6-13(7-9-14)19(2,3)4/h6-12H,5H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3059 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -6.72443	SlogP: 4.6625	Reactive groups: 0

Topological Properties
Globularity: 0.0336376	Sterimol/B1: 2.66429	Sterimol/B2: 3.523	Sterimol/B3: 4.48329
Sterimol/B4: 5.284	Sterimol/L: 19.4783

Surface and Volume Properties
Accessible surface: 622.974	Positive charged surface: 370.235	Negative charged surface: 252.739	Volume: 336.375
Hydrophobic surface: 425.856	Hydrophilic surface: 197.118

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.