MMsINC Database Search


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MMsINC code: MMs02655956

Type: Neutral
Formula: C₂₁H₁₈N₂OS

SMILES:

S1CCN(C(=O)c2ccc(cc2)-c2ccccc2)C1c1cccnc1

InChI:

InChI=1/C21H18N2OS/c24-20(23-13-14-25-21(23)19-7-4-12-22-15-19)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-12,15,21H,13-14H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.207 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -5.38261	SlogP: 4.7319	Reactive groups: 0

Topological Properties
Globularity: 0.0866231	Sterimol/B1: 3.3671	Sterimol/B2: 4.02413	Sterimol/B3: 4.45901
Sterimol/B4: 5.7936	Sterimol/L: 17.8666

Surface and Volume Properties
Accessible surface: 590.709	Positive charged surface: 331.058	Negative charged surface: 247.924	Volume: 334.375
Hydrophobic surface: 509.128	Hydrophilic surface: 81.581

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

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.