MMsINC Database Search


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MMsINC code: MMs02054564

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S₂

SMILES:

s1c2c(nc1-c1cc(NC(=O)CSc3ccccc3)ccc1O)cccc2

InChI:

InChI=1/C21H16N2O2S2/c24-18-11-10-14(22-20(25)13-26-15-6-2-1-3-7-15)12-16(18)21-23-17-8-4-5-9-19(17)27-21/h1-12,24H,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.826 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -7.41153	SlogP: 5.3997	Reactive groups: 0

Topological Properties
Globularity: 0.0096388	Sterimol/B1: 2.49514	Sterimol/B2: 3.21046	Sterimol/B3: 4.42445
Sterimol/B4: 7.58635	Sterimol/L: 20.474

Surface and Volume Properties
Accessible surface: 659.361	Positive charged surface: 350.358	Negative charged surface: 309.003	Volume: 355.125
Hydrophobic surface: 520.839	Hydrophilic surface: 138.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.