MMsINC Database Search


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MMsINC code: MMs00717644

Type: Neutral
Formula: C₁₇H₁₇ClFNO₂S

SMILES:

Clc1cccc(F)c1CSCCNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C17H17ClFNO2S/c1-22-13-5-2-4-12(10-13)17(21)20-8-9-23-11-14-15(18)6-3-7-16(14)19/h2-7,10H,8-9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4901 kcal/mol

Physical Properties
Molecular Weight: 353.845 g/mol	logS: -5.37044	SlogP: 4.4173	Reactive groups: 0

Topological Properties
Globularity: 0.0280426	Sterimol/B1: 3.36919	Sterimol/B2: 3.90008	Sterimol/B3: 4.70758
Sterimol/B4: 4.78338	Sterimol/L: 21.237

Surface and Volume Properties
Accessible surface: 614.446	Positive charged surface: 350.593	Negative charged surface: 263.854	Volume: 316.25
Hydrophobic surface: 530.291	Hydrophilic surface: 84.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.