MMsINC Database Search


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MMsINC code: MMs01662370

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

s1c(C(OC(C(=O)c2c3c([nH]c2C)cccc3)C)=O)c(nc1C)C

InChI:

InChI=1/C18H18N2O3S/c1-9-15(13-7-5-6-8-14(13)20-9)16(21)11(3)23-18(22)17-10(2)19-12(4)24-17/h5-8,11,20H,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.123 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.12459	SlogP: 3.97786	Reactive groups: 0

Topological Properties
Globularity: 0.0842465	Sterimol/B1: 2.3967	Sterimol/B2: 3.39191	Sterimol/B3: 5.33593
Sterimol/B4: 7.4708	Sterimol/L: 17.9907

Surface and Volume Properties
Accessible surface: 600.142	Positive charged surface: 325.72	Negative charged surface: 270.652	Volume: 319.5
Hydrophobic surface: 492.462	Hydrophilic surface: 107.68

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.