MMsINC Database Search


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MMsINC code: MMs01520483

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C21H18N2O3S/c24-21(22-18-9-2-1-3-10-18)17-8-6-11-19(15-17)27(25,26)23-14-13-16-7-4-5-12-20(16)23/h1-12,15H,13-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2096 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -5.27616	SlogP: 3.69027	Reactive groups: 0

Topological Properties
Globularity: 0.0583744	Sterimol/B1: 3.30181	Sterimol/B2: 3.51102	Sterimol/B3: 5.35843
Sterimol/B4: 6.476	Sterimol/L: 18.2825

Surface and Volume Properties
Accessible surface: 612.15	Positive charged surface: 328.359	Negative charged surface: 283.791	Volume: 345.375
Hydrophobic surface: 520.706	Hydrophilic surface: 91.444

Pharmacophoric Properties
Hydrogen bond donors: 1	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.