MMsINC Database Search


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MMsINC code: MMs00503595

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

S(CC(=O)Nc1c(cc(cc1C)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C20H20N2OS/c1-13-10-14(2)19(15(3)11-13)22-18(23)12-24-17-8-4-6-16-7-5-9-21-20(16)17/h4-11H,12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.038 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -5.78611	SlogP: 4.89086	Reactive groups: 0

Topological Properties
Globularity: 0.042015	Sterimol/B1: 3.02201	Sterimol/B2: 3.76214	Sterimol/B3: 4.40727
Sterimol/B4: 5.67692	Sterimol/L: 18.7027

Surface and Volume Properties
Accessible surface: 606.42	Positive charged surface: 367.171	Negative charged surface: 233.84	Volume: 332
Hydrophobic surface: 533.189	Hydrophilic surface: 73.231

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.