MMsINC Database Search


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MMsINC code: MMs01558478

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(\N=C(\NC(C)C)/c1ccccc1)NC(=O)c1ccccc1

InChI:

InChI=1/C17H19N3O3S/c1-13(2)18-16(14-9-5-3-6-10-14)19-24(22,23)20-17(21)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5665 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.55568	SlogP: 2.106	Reactive groups: 0

Topological Properties
Globularity: 0.0825169	Sterimol/B1: 2.3864	Sterimol/B2: 2.56356	Sterimol/B3: 4.85215
Sterimol/B4: 7.99363	Sterimol/L: 16.3272

Surface and Volume Properties
Accessible surface: 603.807	Positive charged surface: 320.389	Negative charged surface: 283.419	Volume: 317.625
Hydrophobic surface: 458.943	Hydrophilic surface: 144.864

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.