MMsINC Database Search


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MMsINC code: MMs03624358

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(cc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C19H17N3O4S/c1-26-17-8-6-15(7-9-17)22-27(24,25)18-10-4-14(5-11-18)19(23)21-16-3-2-12-20-13-16/h2-13,22H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8991 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -3.80895	SlogP: 3.1433	Reactive groups: 0

Topological Properties
Globularity: 0.086127	Sterimol/B1: 2.52197	Sterimol/B2: 3.63635	Sterimol/B3: 4.5495
Sterimol/B4: 9.65987	Sterimol/L: 17.3876

Surface and Volume Properties
Accessible surface: 621.035	Positive charged surface: 391.023	Negative charged surface: 230.012	Volume: 339.25
Hydrophobic surface: 477.437	Hydrophilic surface: 143.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.