MMsINC Database Search


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MMsINC code: MMs00172551

Type: Neutral
Formula: C₁₈H₁₅ClN₂OS

SMILES:

Clc1ccccc1C(=O)Nc1ccc(NCc2sccc2)cc1

InChI:

InChI=1/C18H15ClN2OS/c19-17-6-2-1-5-16(17)18(22)21-14-9-7-13(8-10-14)20-12-15-4-3-11-23-15/h1-11,20H,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6008 kcal/mol

Physical Properties
Molecular Weight: 342.85 g/mol	logS: -5.46019	SlogP: 5.5323	Reactive groups: 0

Topological Properties
Globularity: 0.0172748	Sterimol/B1: 2.4804	Sterimol/B2: 2.92696	Sterimol/B3: 3.99045
Sterimol/B4: 6.21654	Sterimol/L: 20.1046

Surface and Volume Properties
Accessible surface: 591.535	Positive charged surface: 281.623	Negative charged surface: 309.912	Volume: 313.5
Hydrophobic surface: 543.857	Hydrophilic surface: 47.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.