MMsINC Database Search


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MMsINC code: MMs01604874

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S(CC(=O)NC(C)c1ccccc1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C20H21N3OS/c1-15(16-9-5-3-6-10-16)22-19(24)14-25-20-21-13-18(23(20)2)17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.727 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -6.16911	SlogP: 4.5113	Reactive groups: 0

Topological Properties
Globularity: 0.0228861	Sterimol/B1: 2.3089	Sterimol/B2: 2.32217	Sterimol/B3: 4.92987
Sterimol/B4: 6.32999	Sterimol/L: 20.6923

Surface and Volume Properties
Accessible surface: 643.958	Positive charged surface: 394.182	Negative charged surface: 249.775	Volume: 347.375
Hydrophobic surface: 535.752	Hydrophilic surface: 108.206

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