MMsINC Database Search


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MMsINC code: MMs00631906

Type: Neutral
Formula: C₂₁H₁₆N₂OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H16N2OS/c24-21(22-14-15-7-2-1-3-8-15)17-13-19(20-11-6-12-25-20)23-18-10-5-4-9-16(17)18/h1-13H,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0366 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -5.90518	SlogP: 5.1597	Reactive groups: 0

Topological Properties
Globularity: 0.045175	Sterimol/B1: 3.59922	Sterimol/B2: 3.77459	Sterimol/B3: 6.69915
Sterimol/B4: 7.0338	Sterimol/L: 15.5533

Surface and Volume Properties
Accessible surface: 610.906	Positive charged surface: 303.895	Negative charged surface: 301.342	Volume: 329.5
Hydrophobic surface: 553.559	Hydrophilic surface: 57.347

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.