MMsINC Database Search


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MMsINC code: MMs00333842

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ccncc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H19N3O4S/c1-12(16(20)18-11-13-7-9-17-10-8-13)19-24(21,22)15-5-3-14(23-2)4-6-15/h3-10,12,19H,11H2,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8295 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.28278	SlogP: 1.3398	Reactive groups: 0

Topological Properties
Globularity: 0.0968924	Sterimol/B1: 2.22415	Sterimol/B2: 2.67889	Sterimol/B3: 5.17896
Sterimol/B4: 8.76873	Sterimol/L: 15.0387

Surface and Volume Properties
Accessible surface: 603.007	Positive charged surface: 395.49	Negative charged surface: 207.517	Volume: 317.125
Hydrophobic surface: 442.253	Hydrophilic surface: 160.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.