MMsINC Database Search


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MMsINC code: MMs03510843

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1cccnc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O3S/c1-12-5-7-15(8-6-12)23(21,22)19-13(2)16(20)18-11-14-4-3-9-17-10-14/h3-10,13,19H,11H2,1-2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5743 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.70632	SlogP: 1.63962	Reactive groups: 0

Topological Properties
Globularity: 0.0663122	Sterimol/B1: 2.40839	Sterimol/B2: 3.5205	Sterimol/B3: 4.33229
Sterimol/B4: 7.69264	Sterimol/L: 16.8287

Surface and Volume Properties
Accessible surface: 583.199	Positive charged surface: 350.924	Negative charged surface: 232.275	Volume: 308
Hydrophobic surface: 425.761	Hydrophilic surface: 157.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.