MMsINC Database Search


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MMsINC code: MMs00788312

Type: Neutral
Formula: C₂₁H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)C(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C21H18N2O2S/c24-20(19-11-5-13-26-19)22-17-9-3-7-16(14-17)21(25)23-12-4-8-15-6-1-2-10-18(15)23/h1-3,5-7,9-11,13-14H,4,8,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.876 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -5.41118	SlogP: 4.59337	Reactive groups: 0

Topological Properties
Globularity: 0.0310501	Sterimol/B1: 2.84178	Sterimol/B2: 3.05992	Sterimol/B3: 3.72937
Sterimol/B4: 8.0459	Sterimol/L: 18.5592

Surface and Volume Properties
Accessible surface: 609.337	Positive charged surface: 324.148	Negative charged surface: 285.189	Volume: 338
Hydrophobic surface: 544.945	Hydrophilic surface: 64.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.