MMsINC Database Search


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MMsINC code: MMs02983938

Type: Neutral
Formula: C₂₀H₂₂ClFN₂S

SMILES:

Clc1ccc(NC(=S)N(Cc2ccc(F)cc2)C2CCCCC2)cc1

InChI:

InChI=1/C20H22ClFN2S/c21-16-8-12-18(13-9-16)23-20(25)24(19-4-2-1-3-5-19)14-15-6-10-17(22)11-7-15/h6-13,19H,1-5,14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.397 kcal/mol

Physical Properties
Molecular Weight: 376.927 g/mol	logS: -7.04409	SlogP: 6.2772	Reactive groups: 0

Topological Properties
Globularity: 0.430958	Sterimol/B1: 4.61133	Sterimol/B2: 5.1016	Sterimol/B3: 5.96286
Sterimol/B4: 6.75486	Sterimol/L: 11.8881

Surface and Volume Properties
Accessible surface: 575.988	Positive charged surface: 296.266	Negative charged surface: 279.722	Volume: 352.25
Hydrophobic surface: 498.029	Hydrophilic surface: 77.959

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.