MMsINC Database Search


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MMsINC code: MMs00668872

Type: Neutral
Formula: C₂₀H₁₃ClN₂OS

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1sc2c(n1)cccc2

InChI:

InChI=1/C20H13ClN2OS/c21-15-5-3-4-14(12-15)19(24)22-16-10-8-13(9-11-16)20-23-17-6-1-2-7-18(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)=86.83 kcal/mol

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

Topological Properties
Globularity: 0.00733257	Sterimol/B1: 2.39594	Sterimol/B2: 3.37191	Sterimol/B3: 3.79918
Sterimol/B4: 4.67756	Sterimol/L: 20.4228

Surface and Volume Properties
Accessible surface: 607.917	Positive charged surface: 276.222	Negative charged surface: 331.695	Volume: 327.375
Hydrophobic surface: 544.494	Hydrophilic surface: 63.423

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.