MMsINC Database Search


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MMsINC code: MMs01333731

Type: Neutral
Formula: C₂₀H₁₈N₂S₂

SMILES:

S(c1ccccc1NC(=S)Nc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C20H18N2S2/c1-15-8-7-9-16(14-15)21-20(23)22-18-12-5-6-13-19(18)24-17-10-3-2-4-11-17/h2-14H,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.648 kcal/mol

Physical Properties
Molecular Weight: 350.51 g/mol	logS: -7.78787	SlogP: 5.95512	Reactive groups: 0

Topological Properties
Globularity: 0.0986766	Sterimol/B1: 2.04301	Sterimol/B2: 2.97334	Sterimol/B3: 6.57754
Sterimol/B4: 6.64317	Sterimol/L: 18.2115

Surface and Volume Properties
Accessible surface: 612.218	Positive charged surface: 330.543	Negative charged surface: 281.675	Volume: 338.125
Hydrophobic surface: 513.892	Hydrophilic surface: 98.326

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.