MMsINC Database Search


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MMsINC code: MMs02885097

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S

SMILES:

S1\C(=C\c2c3c(n(c2)CC(OC)=O)cccc3)\C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C21H16N2O4S/c1-27-19(24)13-22-12-14(16-9-5-6-10-17(16)22)11-18-20(25)23(21(26)28-18)15-7-3-2-4-8-15/h2-12H,13H2,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3777 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -5.40061	SlogP: 4.3216	Reactive groups: 1

Topological Properties
Globularity: 0.13358	Sterimol/B1: 2.4991	Sterimol/B2: 3.92749	Sterimol/B3: 5.53267
Sterimol/B4: 9.89042	Sterimol/L: 14.7669

Surface and Volume Properties
Accessible surface: 646.024	Positive charged surface: 355.424	Negative charged surface: 284.924	Volume: 356.125
Hydrophobic surface: 505.459	Hydrophilic surface: 140.565

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.