MMsINC Database Search


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MMsINC code: MMs01689977

Type: Neutral
Formula: C₂₀H₁₉NOS₂

SMILES:

s1cccc1CNC(=O)CSC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19NOS2/c22-19(21-14-18-12-7-13-23-18)15-24-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,20H,14-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0193 kcal/mol

Physical Properties
Molecular Weight: 353.51 g/mol	logS: -5.86536	SlogP: 5.249	Reactive groups: 0

Topological Properties
Globularity: 0.0816554	Sterimol/B1: 2.53783	Sterimol/B2: 3.52534	Sterimol/B3: 4.19039
Sterimol/B4: 7.97289	Sterimol/L: 18.3016

Surface and Volume Properties
Accessible surface: 638.271	Positive charged surface: 335.327	Negative charged surface: 302.944	Volume: 341.5
Hydrophobic surface: 561.514	Hydrophilic surface: 76.757

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.