MMsINC Database Search


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MMsINC code: MMs02051469

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1ccc(NC(=O)C(=O)NCCc2sc(nc2C)-c2ccccc2)cc1

InChI:

InChI=1/C20H18ClN3O2S/c1-13-17(27-20(23-13)14-5-3-2-4-6-14)11-12-22-18(25)19(26)24-16-9-7-15(21)8-10-16/h2-10H,11-12H2,1H3,(H,22,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3194 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -6.3448	SlogP: 4.06929	Reactive groups: 0

Topological Properties
Globularity: 0.0232926	Sterimol/B1: 2.27877	Sterimol/B2: 2.67204	Sterimol/B3: 4.06348
Sterimol/B4: 7.41467	Sterimol/L: 23.5974

Surface and Volume Properties
Accessible surface: 682.528	Positive charged surface: 353.211	Negative charged surface: 329.317	Volume: 364.125
Hydrophobic surface: 568.756	Hydrophilic surface: 113.772

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.