MMsINC Database Search


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MMsINC code: MMs00856306

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H19N3O4S/c1-12-4-6-15(7-5-12)18(23)20-16-8-10-17(11-9-16)27(24,25)22-19-13(2)14(3)21-26-19/h4-11,22H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5211 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -4.9221	SlogP: 3.65296	Reactive groups: 0

Topological Properties
Globularity: 0.0410069	Sterimol/B1: 3.73914	Sterimol/B2: 3.78322	Sterimol/B3: 4.41004
Sterimol/B4: 6.94331	Sterimol/L: 19.1061

Surface and Volume Properties
Accessible surface: 641.231	Positive charged surface: 342.077	Negative charged surface: 299.154	Volume: 347.5
Hydrophobic surface: 495.289	Hydrophilic surface: 145.942

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.