MMsINC Database Search


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MMsINC code: MMs03385498

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S1\C(=C/C(=C\c2ccccc2)/C)\C(=O)N(CC(=O)N2CCOCC2)C1=O

InChI:

InChI=1/C19H20N2O4S/c1-14(11-15-5-3-2-4-6-15)12-16-18(23)21(19(24)26-16)13-17(22)20-7-9-25-10-8-20/h2-6,11-12H,7-10,13H2,1H3/b14-11+,16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.646 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.4924	SlogP: 2.528	Reactive groups: 0

Topological Properties
Globularity: 0.0407493	Sterimol/B1: 2.79848	Sterimol/B2: 3.67409	Sterimol/B3: 4.24352
Sterimol/B4: 4.89149	Sterimol/L: 19.8462

Surface and Volume Properties
Accessible surface: 616.288	Positive charged surface: 378.406	Negative charged surface: 237.883	Volume: 340.625
Hydrophobic surface: 471.489	Hydrophilic surface: 144.799

Pharmacophoric Properties
Hydrogen bond donors: 0	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.