MMsINC Database Search


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MMsINC code: MMs02264244

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S1C2C(Nc3c1cccc3)C(=O)N(c1c(cccc1C)C)C2=O

InChI:

InChI=1/C18H16N2O2S/c1-10-6-5-7-11(2)15(10)20-17(21)14-16(18(20)22)23-13-9-4-3-8-12(13)19-14/h3-9,14,16,19H,1-2H3/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.137 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.09911	SlogP: 3.13164	Reactive groups: 0

Topological Properties
Globularity: 0.0868195	Sterimol/B1: 2.45852	Sterimol/B2: 3.48431	Sterimol/B3: 4.39849
Sterimol/B4: 6.66118	Sterimol/L: 15.1331

Surface and Volume Properties
Accessible surface: 526.671	Positive charged surface: 277.335	Negative charged surface: 249.336	Volume: 298.75
Hydrophobic surface: 424.898	Hydrophilic surface: 101.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.