MMsINC Database Search


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MMsINC code: MMs00048109

Type: Neutral
Formula: C₁₆H₁₆ClNO₂S

SMILES:

Clc1nc(cc(Sc2ccc(cc2)C)c1C(OCC)=O)C

InChI:

InChI=1/C16H16ClNO2S/c1-4-20-16(19)14-13(9-11(3)18-15(14)17)21-12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6667 kcal/mol

Physical Properties
Molecular Weight: 321.828 g/mol	logS: -5.5138	SlogP: 4.67974	Reactive groups: 0

Topological Properties
Globularity: 0.0843905	Sterimol/B1: 2.11273	Sterimol/B2: 2.63005	Sterimol/B3: 4.93655
Sterimol/B4: 8.1542	Sterimol/L: 15.4062

Surface and Volume Properties
Accessible surface: 571.733	Positive charged surface: 314.671	Negative charged surface: 257.062	Volume: 297
Hydrophobic surface: 472.391	Hydrophilic surface: 99.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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.