MMsINC Database Search


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MMsINC code: MMs00147513

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5838 kcal/mol

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

Topological Properties
Globularity: 0.0678049	Sterimol/B1: 3.10296	Sterimol/B2: 4.82391	Sterimol/B3: 4.85431
Sterimol/B4: 5.37903	Sterimol/L: 18.0378

Surface and Volume Properties
Accessible surface: 616.208	Positive charged surface: 328.124	Negative charged surface: 288.084	Volume: 346.375
Hydrophobic surface: 526.883	Hydrophilic surface: 89.325

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.