MMsINC Database Search


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MMsINC code: MMs01696345

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C19H21N3O5S/c1-14(23)20-16-5-3-6-17(13-16)21-19(24)15-4-2-7-18(12-15)28(25,26)22-8-10-27-11-9-22/h2-7,12-13H,8-11H2,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.912 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -3.76936	SlogP: 1.9182	Reactive groups: 0

Topological Properties
Globularity: 0.0267732	Sterimol/B1: 2.03981	Sterimol/B2: 3.23342	Sterimol/B3: 4.00559
Sterimol/B4: 9.36082	Sterimol/L: 17.9806

Surface and Volume Properties
Accessible surface: 659.869	Positive charged surface: 411.681	Negative charged surface: 248.189	Volume: 358.125
Hydrophobic surface: 501.27	Hydrophilic surface: 158.599

Pharmacophoric Properties
Hydrogen bond donors: 2	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.