MMsINC Database Search


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MMsINC code: MMs01176793

Type: Neutral
Formula: C₂₃H₂₀N₂OS

SMILES:

s1cccc1-c1nc2c(cc(cc2)C)c(c1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C23H20N2OS/c1-16-9-10-20-18(14-16)19(15-21(25-20)22-8-5-13-27-22)23(26)24-12-11-17-6-3-2-4-7-17/h2-10,13-15H,11-12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6665 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -6.44057	SlogP: 5.24419	Reactive groups: 0

Topological Properties
Globularity: 0.0328651	Sterimol/B1: 2.00602	Sterimol/B2: 3.5968	Sterimol/B3: 3.6785
Sterimol/B4: 12.9057	Sterimol/L: 17.298

Surface and Volume Properties
Accessible surface: 663.367	Positive charged surface: 353.994	Negative charged surface: 303.781	Volume: 366.5
Hydrophobic surface: 608.947	Hydrophilic surface: 54.42

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.