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MMsINC code: MMs01687292

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

S(CCN(CC=1NC(=O)c2c(N=1)cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3OS/c1-14-7-9-15(10-8-14)24-12-11-22(2)13-18-20-17-6-4-3-5-16(17)19(23)21-18/h3-10H,11-13H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9836 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -5.379	SlogP: 3.49252	Reactive groups: 0

Topological Properties
Globularity: 0.0202408	Sterimol/B1: 2.5021	Sterimol/B2: 3.57127	Sterimol/B3: 3.86582
Sterimol/B4: 6.39916	Sterimol/L: 18.8579

Surface and Volume Properties
Accessible surface: 619.823	Positive charged surface: 384.195	Negative charged surface: 235.629	Volume: 333.75
Hydrophobic surface: 503.452	Hydrophilic surface: 116.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01687293
ENAMINE-ZINC06625466