MMsINC Database Search


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MMsINC code: MMs01359703

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C19H22N2O3S/c1-3-5-6-14-7-9-15(10-8-14)20-19-21-17-13-16(25(22,23)4-2)11-12-18(17)24-19/h7-13H,3-6H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1384 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -6.72443	SlogP: 4.70757	Reactive groups: 0

Topological Properties
Globularity: 0.0231615	Sterimol/B1: 2.80813	Sterimol/B2: 3.09625	Sterimol/B3: 4.29411
Sterimol/B4: 5.66181	Sterimol/L: 21.9024

Surface and Volume Properties
Accessible surface: 645.289	Positive charged surface: 397.773	Negative charged surface: 247.516	Volume: 339.875
Hydrophobic surface: 477.944	Hydrophilic surface: 167.345

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.