MMsINC Database Search


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MMsINC code: MMs00738421

Type: Neutral
Formula: C₂₀H₁₈N₂OS

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2OS/c1-15-4-10-19(11-5-15)24-14-16-6-8-17(9-7-16)20(23)22-18-3-2-12-21-13-18/h2-13H,14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6547 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -5.35995	SlogP: 5.20102	Reactive groups: 0

Topological Properties
Globularity: 0.0240925	Sterimol/B1: 2.9053	Sterimol/B2: 3.94174	Sterimol/B3: 3.98111
Sterimol/B4: 4.05968	Sterimol/L: 21.7731

Surface and Volume Properties
Accessible surface: 615.263	Positive charged surface: 364.351	Negative charged surface: 250.912	Volume: 326.75
Hydrophobic surface: 527.31	Hydrophilic surface: 87.953

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.