MMsINC Database Search


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MMsINC code: MMs02154579

Type: Neutral
Formula: C₁₆H₁₆ClFO₄S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)CC(O)COc1ccc(F)cc1

InChI:

InChI=1/C16H16ClFO4S/c17-13-3-1-12(2-4-13)10-23(20,21)11-15(19)9-22-16-7-5-14(18)6-8-16/h1-8,15,19H,9-11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1008 kcal/mol

Physical Properties
Molecular Weight: 358.817 g/mol	logS: -4.14106	SlogP: 3.1002	Reactive groups: 0

Topological Properties
Globularity: 0.0420719	Sterimol/B1: 2.44042	Sterimol/B2: 3.69903	Sterimol/B3: 4.01956
Sterimol/B4: 4.8889	Sterimol/L: 20.6382

Surface and Volume Properties
Accessible surface: 590.447	Positive charged surface: 286.712	Negative charged surface: 303.735	Volume: 304.75
Hydrophobic surface: 501.019	Hydrophilic surface: 89.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.