MMsINC Database Search


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MMsINC code: MMs00282209

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCC=C)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O4S/c1-4-13-20-19(22)14-21(16-7-9-17(25-3)10-8-16)26(23,24)18-11-5-15(2)6-12-18/h4-12H,1,13-14H2,2-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6033 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.3154	SlogP: 2.50112	Reactive groups: 0

Topological Properties
Globularity: 0.115887	Sterimol/B1: 2.46021	Sterimol/B2: 2.49832	Sterimol/B3: 5.41421
Sterimol/B4: 11.9066	Sterimol/L: 16.4847

Surface and Volume Properties
Accessible surface: 647.466	Positive charged surface: 405.43	Negative charged surface: 242.035	Volume: 353.625
Hydrophobic surface: 492.967	Hydrophilic surface: 154.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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.