MMsINC Database Search


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MMsINC code: MMs02757276

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)C)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8339 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.03115	SlogP: 1.2935	Reactive groups: 0

Topological Properties
Globularity: 0.0493654	Sterimol/B1: 2.22746	Sterimol/B2: 3.22752	Sterimol/B3: 4.61814
Sterimol/B4: 7.24284	Sterimol/L: 18.7023

Surface and Volume Properties
Accessible surface: 603.579	Positive charged surface: 424.115	Negative charged surface: 179.464	Volume: 316.5
Hydrophobic surface: 478.352	Hydrophilic surface: 125.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.