MMsINC Database Search


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MMsINC code: MMs01356236

Type: Neutral
Formula: C₁₈H₁₈ClF₃N₂S

SMILES:

Clc1ccc(cc1NC(=S)Nc1ccc(cc1)CCCC)C(F)(F)F

InChI:

InChI=1/C18H18ClF3N2S/c1-2-3-4-12-5-8-14(9-6-12)23-17(25)24-16-11-13(18(20,21)22)7-10-15(16)19/h5-11H,2-4H2,1H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.773 kcal/mol

Physical Properties
Molecular Weight: 386.869 g/mol	logS: -8.27911	SlogP: 6.82177	Reactive groups: 0

Topological Properties
Globularity: 0.0262174	Sterimol/B1: 2.28579	Sterimol/B2: 3.98818	Sterimol/B3: 4.20783
Sterimol/B4: 6.05789	Sterimol/L: 19.0166

Surface and Volume Properties
Accessible surface: 631.46	Positive charged surface: 300.405	Negative charged surface: 331.055	Volume: 334.625
Hydrophobic surface: 432.913	Hydrophilic surface: 198.547

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.