MMsINC Database Search


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MMsINC code: MMs02100992

Type: Neutral
Formula: C₂₀H₁₉ClN₂OS₂

SMILES:

Clc1ccccc1SCC(=O)N1CCC(CC1)c1sc2c(n1)cccc2

InChI:

InChI=1/C20H19ClN2OS2/c21-15-5-1-3-7-17(15)25-13-19(24)23-11-9-14(10-12-23)20-22-16-6-2-4-8-18(16)26-20/h1-8,14H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3657 kcal/mol

Physical Properties
Molecular Weight: 402.97 g/mol	logS: -5.98039	SlogP: 5.448	Reactive groups: 0

Topological Properties
Globularity: 0.0474858	Sterimol/B1: 3.14985	Sterimol/B2: 3.42665	Sterimol/B3: 4.45791
Sterimol/B4: 6.11949	Sterimol/L: 20.3372

Surface and Volume Properties
Accessible surface: 656.16	Positive charged surface: 345.424	Negative charged surface: 310.736	Volume: 360.625
Hydrophobic surface: 577.435	Hydrophilic surface: 78.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.