MMsINC Database Search


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MMsINC code: MMs01421691

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

S(CC(=O)N(Cc1ccccc1)C(C)C)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H23N3OS/c1-14(2)23(12-16-7-5-4-6-8-16)19(24)13-25-20-21-17-10-9-15(3)11-18(17)22-20/h4-11,14H,12-13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8418 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -6.39054	SlogP: 4.66702	Reactive groups: 0

Topological Properties
Globularity: 0.0735634	Sterimol/B1: 2.95073	Sterimol/B2: 3.7202	Sterimol/B3: 5.10385
Sterimol/B4: 6.52258	Sterimol/L: 17.654

Surface and Volume Properties
Accessible surface: 626.825	Positive charged surface: 375.148	Negative charged surface: 251.676	Volume: 349.875
Hydrophobic surface: 481.218	Hydrophilic surface: 145.607

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.