MMsINC Database Search


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MMsINC code: MMs00796354

Type: Neutral
Formula: C₁₆H₁₅ClFNOS

SMILES:

Clc1cc(C)c(NC(=O)CSCc2ccc(F)cc2)cc1

InChI:

InChI=1/C16H15ClFNOS/c1-11-8-13(17)4-7-15(11)19-16(20)10-21-9-12-2-5-14(18)6-3-12/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9273 kcal/mol

Physical Properties
Molecular Weight: 323.819 g/mol	logS: -5.53649	SlogP: 4.92582	Reactive groups: 0

Topological Properties
Globularity: 0.038697	Sterimol/B1: 1.969	Sterimol/B2: 3.61941	Sterimol/B3: 3.74296
Sterimol/B4: 6.83143	Sterimol/L: 18.5674

Surface and Volume Properties
Accessible surface: 571.455	Positive charged surface: 286.21	Negative charged surface: 285.244	Volume: 291.625
Hydrophobic surface: 505.209	Hydrophilic surface: 66.246

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.