MMsINC Database Search


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MMsINC code: MMs02652585

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

S(CC(=O)NC(C)c1ccccc1)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C19H19N3OS/c1-14(15-8-4-2-5-9-15)21-18(23)13-24-19-20-12-17(22-19)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,20,22)(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3888 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -6.2751	SlogP: 4.1417	Reactive groups: 0

Topological Properties
Globularity: 0.022544	Sterimol/B1: 2.25529	Sterimol/B2: 2.28818	Sterimol/B3: 4.96739
Sterimol/B4: 6.3536	Sterimol/L: 20.7082

Surface and Volume Properties
Accessible surface: 631.095	Positive charged surface: 363.926	Negative charged surface: 267.169	Volume: 328.875
Hydrophobic surface: 493.056	Hydrophilic surface: 138.039

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.