MMsINC Database Search


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MMsINC code: MMs02761445

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C19H22N2O4S/c1-14-11-15(2)13-16(12-14)19(22)20-17-3-5-18(6-4-17)26(23,24)21-7-9-25-10-8-21/h3-6,11-13H,7-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6537 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.50775	SlogP: 2.57664	Reactive groups: 0

Topological Properties
Globularity: 0.0335725	Sterimol/B1: 2.02165	Sterimol/B2: 2.9902	Sterimol/B3: 4.97571
Sterimol/B4: 7.08346	Sterimol/L: 18.6751

Surface and Volume Properties
Accessible surface: 628.214	Positive charged surface: 400.58	Negative charged surface: 227.634	Volume: 345.625
Hydrophobic surface: 525.14	Hydrophilic surface: 103.074

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.