MMsINC Database Search


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MMsINC code: MMs00281527

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

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

InChI:

InChI=1/C19H23N3O4S/c1-13(23)20-15-8-10-17(11-9-15)27(25,26)22-16-7-5-6-14(12-16)18(24)21-19(2,3)4/h5-12,22H,1-4H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0984 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.38393	SlogP: 2.9741	Reactive groups: 0

Topological Properties
Globularity: 0.0980488	Sterimol/B1: 2.28215	Sterimol/B2: 4.02272	Sterimol/B3: 4.03475
Sterimol/B4: 9.59425	Sterimol/L: 16.628

Surface and Volume Properties
Accessible surface: 649.841	Positive charged surface: 383.073	Negative charged surface: 266.768	Volume: 356.875
Hydrophobic surface: 441.5	Hydrophilic surface: 208.341

Pharmacophoric Properties
Hydrogen bond donors: 3	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.