MMsINC Database Search


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MMsINC code: MMs00219140

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H20N2O4S/c1-14(22)16-5-4-6-17(13-16)20-19(23)15-7-9-18(10-8-15)26(24,25)21-11-2-3-12-21/h4-10,13H,2-3,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6867 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.13308	SlogP: 2.926	Reactive groups: 0

Topological Properties
Globularity: 0.0448509	Sterimol/B1: 3.0646	Sterimol/B2: 3.66371	Sterimol/B3: 4.9676
Sterimol/B4: 5.90498	Sterimol/L: 19.0416

Surface and Volume Properties
Accessible surface: 624.421	Positive charged surface: 361.705	Negative charged surface: 262.716	Volume: 339.5
Hydrophobic surface: 489.76	Hydrophilic surface: 134.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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.