MMsINC Database Search


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MMsINC code: MMs00076104

Type: Neutral
Formula: C₂₁H₂₀N₂OS

SMILES:

s1cccc1C(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C

InChI:

InChI=1/C21H20N2OS/c1-15-14-18(22-16-8-3-2-4-9-16)17-10-5-6-11-19(17)23(15)21(24)20-12-7-13-25-20/h2-13,15,18,22H,14H2,1H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.528 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -5.29773	SlogP: 5.4358	Reactive groups: 0

Topological Properties
Globularity: 0.0816331	Sterimol/B1: 2.37125	Sterimol/B2: 3.72057	Sterimol/B3: 3.94673
Sterimol/B4: 8.55209	Sterimol/L: 15.8312

Surface and Volume Properties
Accessible surface: 568.65	Positive charged surface: 317.412	Negative charged surface: 251.239	Volume: 333.125
Hydrophobic surface: 514.394	Hydrophilic surface: 54.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.