MMsINC Database Search


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MMsINC code: MMs00908058

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2c(oc(C(=O)NCC=C)c2C)cc1

InChI:

InChI=1/C18H22N2O4S/c1-3-9-19-18(21)17-13(2)15-12-14(7-8-16(15)24-17)25(22,23)20-10-5-4-6-11-20/h3,7-8,12H,1,4-6,9-11H2,2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1358 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.45367	SlogP: 2.83162	Reactive groups: 0

Topological Properties
Globularity: 0.0576391	Sterimol/B1: 1.969	Sterimol/B2: 3.55724	Sterimol/B3: 4.58823
Sterimol/B4: 7.2466	Sterimol/L: 19.0209

Surface and Volume Properties
Accessible surface: 622.995	Positive charged surface: 399.882	Negative charged surface: 217.186	Volume: 335.5
Hydrophobic surface: 460.774	Hydrophilic surface: 162.221

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.