MMsINC Database Search


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MMsINC code: MMs00877986

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(OCC)ccc1OCC)c1c2ncccc2ccc1

InChI:

InChI=1/C19H20N2O4S/c1-3-24-15-10-11-17(25-4-2)16(13-15)21-26(22,23)18-9-5-7-14-8-6-12-20-19(14)18/h5-13,21H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2628 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.39044	SlogP: 3.833	Reactive groups: 0

Topological Properties
Globularity: 0.17644	Sterimol/B1: 3.42516	Sterimol/B2: 4.98142	Sterimol/B3: 5.69017
Sterimol/B4: 7.55214	Sterimol/L: 15.3706

Surface and Volume Properties
Accessible surface: 604.955	Positive charged surface: 376.58	Negative charged surface: 222.91	Volume: 340.5
Hydrophobic surface: 472.577	Hydrophilic surface: 132.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.