MMsINC Database Search


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MMsINC code: MMs01322624

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S₂

SMILES:

s1c(C)c(nc1NC(=O)CSCc1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H20N2O2S2/c1-14-19(16-8-10-17(24-2)11-9-16)22-20(26-14)21-18(23)13-25-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8312 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -6.57707	SlogP: 5.26542	Reactive groups: 0

Topological Properties
Globularity: 0.021488	Sterimol/B1: 2.21009	Sterimol/B2: 2.97936	Sterimol/B3: 4.36699
Sterimol/B4: 6.91634	Sterimol/L: 23.562

Surface and Volume Properties
Accessible surface: 667.541	Positive charged surface: 415.747	Negative charged surface: 251.794	Volume: 361
Hydrophobic surface: 557.236	Hydrophilic surface: 110.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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.