MMsINC Database Search


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MMsINC code: MMs01669136

Type: Neutral
Formula: C₂₁H₂₁NOS₂

SMILES:

s1cccc1CSCCNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NOS2/c23-21(22-13-15-24-16-19-12-7-14-25-19)20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,20H,13,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7336 kcal/mol

Physical Properties
Molecular Weight: 367.537 g/mol	logS: -5.80139	SlogP: 5.196	Reactive groups: 0

Topological Properties
Globularity: 0.0688838	Sterimol/B1: 2.50153	Sterimol/B2: 3.47219	Sterimol/B3: 4.32956
Sterimol/B4: 8.40314	Sterimol/L: 19.3884

Surface and Volume Properties
Accessible surface: 669.529	Positive charged surface: 366.84	Negative charged surface: 302.69	Volume: 360.125
Hydrophobic surface: 603.309	Hydrophilic surface: 66.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.