MMsINC Database Search


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MMsINC code: MMs02762298

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H19N3O3S/c1-15-9-10-17(20(24)22-14-16-6-5-11-21-13-16)12-19(15)27(25,26)23-18-7-3-2-4-8-18/h2-13,23H,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1834 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -3.86308	SlogP: 3.38722	Reactive groups: 0

Topological Properties
Globularity: 0.110881	Sterimol/B1: 2.5151	Sterimol/B2: 3.2058	Sterimol/B3: 5.43857
Sterimol/B4: 8.74664	Sterimol/L: 16.3389

Surface and Volume Properties
Accessible surface: 627.408	Positive charged surface: 370.007	Negative charged surface: 257.401	Volume: 349.125
Hydrophobic surface: 491.639	Hydrophilic surface: 135.769

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.