MMsINC Database Search


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MMsINC code: MMs01634974

Type: Neutral
Formula: C₂₀H₁₃ClN₂OS

SMILES:

Clc1ccc(cc1)\C=C(/C(=O)c1sccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H13ClN2OS/c21-14-9-7-13(8-10-14)12-15(19(24)18-6-3-11-25-18)20-22-16-4-1-2-5-17(16)23-20/h1-12H,(H,22,23)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.416 kcal/mol

Physical Properties
Molecular Weight: 364.856 g/mol	logS: -6.53348	SlogP: 5.7013	Reactive groups: 1

Topological Properties
Globularity: 0.105467	Sterimol/B1: 2.4716	Sterimol/B2: 3.20462	Sterimol/B3: 4.60399
Sterimol/B4: 9.55196	Sterimol/L: 15.8146

Surface and Volume Properties
Accessible surface: 567.6	Positive charged surface: 258.655	Negative charged surface: 308.945	Volume: 326.5
Hydrophobic surface: 505.093	Hydrophilic surface: 62.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.