MMsINC Database Search


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MMsINC code: MMs00695182

Type: Neutral
Formula: C₂₀H₁₃ClN₂OS

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccccc1-c1sc2c(n1)cccc2

InChI:

InChI=1/C20H13ClN2OS/c21-14-7-5-6-13(12-14)19(24)22-16-9-2-1-8-15(16)20-23-17-10-3-4-11-18(17)25-20/h1-12H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.035 kcal/mol

Physical Properties
Molecular Weight: 364.856 g/mol	logS: -7.45993	SlogP: 5.869	Reactive groups: 0

Topological Properties
Globularity: 0.0313815	Sterimol/B1: 2.46639	Sterimol/B2: 2.86469	Sterimol/B3: 3.71843
Sterimol/B4: 10.6163	Sterimol/L: 14.9286

Surface and Volume Properties
Accessible surface: 581.662	Positive charged surface: 273.462	Negative charged surface: 308.2	Volume: 326.75
Hydrophobic surface: 525.101	Hydrophilic surface: 56.561

Pharmacophoric Properties
Hydrogen bond donors: 1	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.