MMsINC Database Search


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MMsINC code: MMs00651999

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S1\C(=C/c2c3c(n(c2)CC(OCC)=O)cccc3)\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C19H18N2O4S/c1-3-9-21-18(23)16(26-19(21)24)10-13-11-20(12-17(22)25-4-2)15-8-6-5-7-14(13)15/h3,5-8,10-11H,1,4,9,12H2,2H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8627 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.40019	SlogP: 3.6931	Reactive groups: 1

Topological Properties
Globularity: 0.039264	Sterimol/B1: 2.35127	Sterimol/B2: 2.90658	Sterimol/B3: 3.66742
Sterimol/B4: 10.3249	Sterimol/L: 18.1843

Surface and Volume Properties
Accessible surface: 634.162	Positive charged surface: 353.613	Negative charged surface: 275.05	Volume: 340.75
Hydrophobic surface: 411.339	Hydrophilic surface: 222.823

Pharmacophoric Properties
Hydrogen bond donors: 0	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.