MMsINC Database Search


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MMsINC code: MMs01705572

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

s1cccc1CNC(=O)COC(=O)c1ccc(cc1)CNC(=O)NC(C)C

InChI:

InChI=1/C19H23N3O4S/c1-13(2)22-19(25)21-10-14-5-7-15(8-6-14)18(24)26-12-17(23)20-11-16-4-3-9-27-16/h3-9,13H,10-12H2,1-2H3,(H,20,23)(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5614 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.15552	SlogP: 2.9617	Reactive groups: 1

Topological Properties
Globularity: 0.0228856	Sterimol/B1: 2.69731	Sterimol/B2: 4.37352	Sterimol/B3: 4.47504
Sterimol/B4: 4.66606	Sterimol/L: 24.3243

Surface and Volume Properties
Accessible surface: 726.225	Positive charged surface: 439.844	Negative charged surface: 286.381	Volume: 369.5
Hydrophobic surface: 520.676	Hydrophilic surface: 205.549

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.