MMsINC Database Search


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MMsINC code: MMs02555949

Type: Neutral
Formula: C₂₁H₁₈N₂OS₂

SMILES:

S1c2c(N=C(CC1c1sccc1)c1cc(NC(=O)C)ccc1)cccc2

InChI:

InChI=1/C21H18N2OS2/c1-14(24)22-16-7-4-6-15(12-16)18-13-21(20-10-5-11-25-20)26-19-9-3-2-8-17(19)23-18/h2-12,21H,13H2,1H3,(H,22,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.857 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -6.4446	SlogP: 6.1599	Reactive groups: 0

Topological Properties
Globularity: 0.0436218	Sterimol/B1: 3.22645	Sterimol/B2: 3.93059	Sterimol/B3: 6.22315
Sterimol/B4: 7.32934	Sterimol/L: 16.825

Surface and Volume Properties
Accessible surface: 620.862	Positive charged surface: 324.449	Negative charged surface: 296.413	Volume: 351.375
Hydrophobic surface: 545.775	Hydrophilic surface: 75.087

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