MMsINC Database Search


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MMsINC code: MMs02129711

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1ccc(cc1)C#N

InChI:

InChI=1/C17H18N2O4S/c1-22-16-8-5-13(11-17(16)23-2)9-10-19-24(20,21)15-6-3-14(12-18)4-7-15/h3-8,11,19H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0521 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.50392	SlogP: 2.09645	Reactive groups: 0

Topological Properties
Globularity: 0.14108	Sterimol/B1: 2.42029	Sterimol/B2: 5.08795	Sterimol/B3: 5.71668
Sterimol/B4: 6.00296	Sterimol/L: 15.9861

Surface and Volume Properties
Accessible surface: 612.439	Positive charged surface: 383.42	Negative charged surface: 229.019	Volume: 318.375
Hydrophobic surface: 433.085	Hydrophilic surface: 179.354

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.