MMsINC Database Search


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MMsINC code: MMs01237299

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)Cc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C20H18N2O4S/c1-14(23)22-27(25,26)18-11-9-17(10-12-18)21-20(24)13-16-7-4-6-15-5-2-3-8-19(15)16/h2-12H,13H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4622 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.72676	SlogP: 2.84577	Reactive groups: 0

Topological Properties
Globularity: 0.0730997	Sterimol/B1: 3.2125	Sterimol/B2: 4.12629	Sterimol/B3: 5.46948
Sterimol/B4: 5.87181	Sterimol/L: 18.5769

Surface and Volume Properties
Accessible surface: 627.672	Positive charged surface: 335.939	Negative charged surface: 283.182	Volume: 343.25
Hydrophobic surface: 483.072	Hydrophilic surface: 144.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.