MMsINC Database Search


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MMsINC code: MMs01634752

Type: Neutral
Formula: C₂₁H₁₅ClN₂OS

SMILES:

Clc1cc(ccc1)C(=O)\C(=C\c1sccc1C)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15ClN2OS/c1-13-9-10-26-19(13)12-16(20(25)14-5-4-6-15(22)11-14)21-23-17-7-2-3-8-18(17)24-21/h2-12H,1H3,(H,23,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.629 kcal/mol

Physical Properties
Molecular Weight: 378.883 g/mol	logS: -6.69395	SlogP: 6.00972	Reactive groups: 1

Topological Properties
Globularity: 0.193546	Sterimol/B1: 2.13304	Sterimol/B2: 4.4711	Sterimol/B3: 4.96847
Sterimol/B4: 11.2636	Sterimol/L: 14.0258

Surface and Volume Properties
Accessible surface: 600.639	Positive charged surface: 284.156	Negative charged surface: 316.483	Volume: 342.875
Hydrophobic surface: 542.994	Hydrophilic surface: 57.645

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.