MMsINC Database Search


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MMsINC code: MMs01717602

Type: Neutral
Formula: C₂₂H₂₀N₂OS₂

SMILES:

s1cccc1C(CNC(=O)c1ccccc1SC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H20N2OS2/c1-26-20-10-5-3-8-16(20)22(25)24-14-18(21-11-6-12-27-21)17-13-23-19-9-4-2-7-15(17)19/h2-13,18,23H,14H2,1H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.626 kcal/mol

Physical Properties
Molecular Weight: 392.547 g/mol	logS: -6.12081	SlogP: 5.5132	Reactive groups: 0

Topological Properties
Globularity: 0.118369	Sterimol/B1: 2.36568	Sterimol/B2: 3.42875	Sterimol/B3: 5.81886
Sterimol/B4: 9.10109	Sterimol/L: 17.0811

Surface and Volume Properties
Accessible surface: 657.243	Positive charged surface: 343.449	Negative charged surface: 309.337	Volume: 373.875
Hydrophobic surface: 556.531	Hydrophilic surface: 100.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.