MMsINC Database Search


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MMsINC code: MMs02105324

Type: Neutral
Formula: C₁₅H₁₃Cl₂FO₄S

SMILES:

Clc1cc(F)ccc1OCC(O)CS(=O)(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C15H13Cl2FO4S/c16-10-1-4-13(5-2-10)23(20,21)9-12(19)8-22-15-6-3-11(18)7-14(15)17/h1-7,12,19H,8-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7975 kcal/mol

Physical Properties
Molecular Weight: 379.235 g/mol	logS: -4.93131	SlogP: 3.3461	Reactive groups: 0

Topological Properties
Globularity: 0.0542243	Sterimol/B1: 2.5756	Sterimol/B2: 4.30407	Sterimol/B3: 4.67077
Sterimol/B4: 4.77727	Sterimol/L: 18.358

Surface and Volume Properties
Accessible surface: 583.09	Positive charged surface: 232.073	Negative charged surface: 351.016	Volume: 300.875
Hydrophobic surface: 489.851	Hydrophilic surface: 93.239

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.