MMsINC Database Search


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MMsINC code: MMs01276475

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

S(CC(=O)NCCc1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H18N2OS/c22-18(20-13-12-15-6-2-1-3-7-15)14-23-19-11-10-16-8-4-5-9-17(16)21-19/h1-11H,12-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8335 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -5.30802	SlogP: 3.68577	Reactive groups: 0

Topological Properties
Globularity: 0.0244227	Sterimol/B1: 3.61717	Sterimol/B2: 3.61833	Sterimol/B3: 4.82659
Sterimol/B4: 4.96776	Sterimol/L: 20.2974

Surface and Volume Properties
Accessible surface: 612.229	Positive charged surface: 347.236	Negative charged surface: 259.868	Volume: 320.25
Hydrophobic surface: 508.866	Hydrophilic surface: 103.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.