MMsINC Database Search


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MMsINC code: MMs00635542

Type: Neutral
Formula: C₂₀H₁₈N₂OS

SMILES:

S=C(Nc1cc(ccc1)C)Nc1ccc(Oc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.118 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -6.72532	SlogP: 5.59622	Reactive groups: 0

Topological Properties
Globularity: 0.0425261	Sterimol/B1: 1.969	Sterimol/B2: 3.47589	Sterimol/B3: 4.13
Sterimol/B4: 7.22855	Sterimol/L: 18.1692

Surface and Volume Properties
Accessible surface: 599.347	Positive charged surface: 343.177	Negative charged surface: 256.17	Volume: 329
Hydrophobic surface: 519.528	Hydrophilic surface: 79.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.