MMsINC Database Search


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MMsINC code: MMs01082139

Type: Neutral
Formula: C₂₂H₂₀ClFN₂S

SMILES:

Clc1cc(NC(=S)N(Cc2ccccc2)CCc2ccccc2)ccc1F

InChI:

InChI=1/C22H20ClFN2S/c23-20-15-19(11-12-21(20)24)25-22(27)26(16-18-9-5-2-6-10-18)14-13-17-7-3-1-4-8-17/h1-12,15H,13-14,16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.567 kcal/mol

Physical Properties
Molecular Weight: 398.933 g/mol	logS: -7.40232	SlogP: 6.18717	Reactive groups: 0

Topological Properties
Globularity: 0.102325	Sterimol/B1: 3.54405	Sterimol/B2: 4.39589	Sterimol/B3: 4.46966
Sterimol/B4: 8.60108	Sterimol/L: 16.4655

Surface and Volume Properties
Accessible surface: 646.286	Positive charged surface: 303.477	Negative charged surface: 342.809	Volume: 374.75
Hydrophobic surface: 599.797	Hydrophilic surface: 46.489

Pharmacophoric Properties
Hydrogen bond donors: 1	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.