MMsINC Database Search


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MMsINC code: MMs01362158

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₂S

SMILES:

Clc1c2c(sc1C(=O)NCC(=O)NCCc1ccc(Cl)cc1)cccc2

InChI:

InChI=1/C19H16Cl2N2O2S/c20-13-7-5-12(6-8-13)9-10-22-16(24)11-23-19(25)18-17(21)14-3-1-2-4-15(14)26-18/h1-8H,9-11H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3709 kcal/mol

Physical Properties
Molecular Weight: 407.321 g/mol	logS: -6.65488	SlogP: 4.29677	Reactive groups: 0

Topological Properties
Globularity: 0.0209741	Sterimol/B1: 3.61795	Sterimol/B2: 3.6193	Sterimol/B3: 4.05499
Sterimol/B4: 5.52763	Sterimol/L: 22.4481

Surface and Volume Properties
Accessible surface: 678.383	Positive charged surface: 313.669	Negative charged surface: 359.179	Volume: 355.75
Hydrophobic surface: 582.484	Hydrophilic surface: 95.899

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.