MMsINC Database Search


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MMsINC code: MMs01317736

Type: Neutral
Formula: C₁₈H₁₆ClFO₃S

SMILES:

Clc1sc(cc1)C(=O)COC(=O)C1(CCCC1)c1ccccc1F

InChI:

InChI=1/C18H16ClFO3S/c19-16-8-7-15(24-16)14(21)11-23-17(22)18(9-3-4-10-18)12-5-1-2-6-13(12)20/h1-2,5-8H,3-4,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4986 kcal/mol

Physical Properties
Molecular Weight: 366.84 g/mol	logS: -6.40647	SlogP: 4.7785	Reactive groups: 0

Topological Properties
Globularity: 0.0813484	Sterimol/B1: 2.87459	Sterimol/B2: 3.0164	Sterimol/B3: 4.08752
Sterimol/B4: 7.99248	Sterimol/L: 16.139

Surface and Volume Properties
Accessible surface: 586.035	Positive charged surface: 273.215	Negative charged surface: 312.82	Volume: 316.5
Hydrophobic surface: 531.168	Hydrophilic surface: 54.867

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.