MMsINC Database Search


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MMsINC code: MMs00222964

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S(CC(=O)Nc1ccc(cc1)C)c1ncc(n1CC)-c1ccccc1

InChI:

InChI=1/C20H21N3OS/c1-3-23-18(16-7-5-4-6-8-16)13-21-20(23)25-14-19(24)22-17-11-9-15(2)10-12-17/h4-13H,3,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2211 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -6.69899	SlogP: 4.87562	Reactive groups: 0

Topological Properties
Globularity: 0.0104356	Sterimol/B1: 2.27994	Sterimol/B2: 2.50676	Sterimol/B3: 3.38022
Sterimol/B4: 6.82477	Sterimol/L: 21.4547

Surface and Volume Properties
Accessible surface: 641.743	Positive charged surface: 395.24	Negative charged surface: 246.502	Volume: 344.5
Hydrophobic surface: 529.054	Hydrophilic surface: 112.689

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.