MMsINC Database Search


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MMsINC code: MMs00455156

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1ccc(C)c1C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H19N3OS/c1-14-11-12-26-19(14)21(25)24-18(13-15-7-3-2-4-8-15)20-22-16-9-5-6-10-17(16)23-20/h2-12,18H,13H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0814 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -5.34694	SlogP: 4.74209	Reactive groups: 0

Topological Properties
Globularity: 0.118879	Sterimol/B1: 2.13783	Sterimol/B2: 3.0521	Sterimol/B3: 5.91979
Sterimol/B4: 9.59347	Sterimol/L: 15.4725

Surface and Volume Properties
Accessible surface: 631.382	Positive charged surface: 332.543	Negative charged surface: 298.839	Volume: 347.125
Hydrophobic surface: 581.372	Hydrophilic surface: 50.01

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.