MMsINC Database Search


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MMsINC code: MMs03220549

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c1-3-13-20-19(22)15-21(14-17-11-9-16(2)10-12-17)25(23,24)18-7-5-4-6-8-18/h3-12H,1,13-15H2,2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.52 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.20906	SlogP: 2.75452	Reactive groups: 0

Topological Properties
Globularity: 0.12626	Sterimol/B1: 2.36189	Sterimol/B2: 2.99301	Sterimol/B3: 5.6618
Sterimol/B4: 8.46822	Sterimol/L: 16.0425

Surface and Volume Properties
Accessible surface: 609.213	Positive charged surface: 346.182	Negative charged surface: 263.031	Volume: 342.375
Hydrophobic surface: 449.22	Hydrophilic surface: 159.993

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.