MMsINC Database Search


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MMsINC code: MMs00875426

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S1C(Nc2ccccc2C(OC)=O)C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C18H16N2O4S/c1-11-7-9-12(10-8-11)20-16(21)15(25-18(20)23)19-14-6-4-3-5-13(14)17(22)24-2/h3-10,15,19H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.398 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.39215	SlogP: 3.41962	Reactive groups: 0

Topological Properties
Globularity: 0.0565057	Sterimol/B1: 2.49743	Sterimol/B2: 5.11297	Sterimol/B3: 5.61249
Sterimol/B4: 5.99482	Sterimol/L: 17.0042

Surface and Volume Properties
Accessible surface: 598.279	Positive charged surface: 333.254	Negative charged surface: 265.025	Volume: 320.5
Hydrophobic surface: 449.451	Hydrophilic surface: 148.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.