MMsINC Database Search


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MMsINC code: MMs02724714

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(\N=C\c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C19H22N2O3S/c1-2-24-18-9-5-16(6-10-18)15-20-17-7-11-19(12-8-17)25(22,23)21-13-3-4-14-21/h5-12,15H,2-4,13-14H2,1H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8979 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.15315	SlogP: 3.6204	Reactive groups: 0

Topological Properties
Globularity: 0.039709	Sterimol/B1: 3.10975	Sterimol/B2: 3.74449	Sterimol/B3: 4.42203
Sterimol/B4: 5.73121	Sterimol/L: 20.4446

Surface and Volume Properties
Accessible surface: 647.81	Positive charged surface: 417.742	Negative charged surface: 230.067	Volume: 345
Hydrophobic surface: 541.572	Hydrophilic surface: 106.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.