MMsINC Database Search


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MMsINC code: MMs02149013

Type: Neutral
Formula: C₁₇H₁₆Cl₂FNO₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(O)(CC2)c2ccc(Cl)cc2)ccc1F

InChI:

InChI=1/C17H16Cl2FNO3S/c18-13-3-1-12(2-4-13)17(22)7-9-21(10-8-17)25(23,24)14-5-6-16(20)15(19)11-14/h1-6,11,22H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9037 kcal/mol

Physical Properties
Molecular Weight: 404.289 g/mol	logS: -5.17974	SlogP: 4.1163	Reactive groups: 0

Topological Properties
Globularity: 0.175512	Sterimol/B1: 3.66786	Sterimol/B2: 4.3572	Sterimol/B3: 4.59695
Sterimol/B4: 5.54444	Sterimol/L: 13.8821

Surface and Volume Properties
Accessible surface: 574.07	Positive charged surface: 240.374	Negative charged surface: 333.696	Volume: 327.25
Hydrophobic surface: 491.196	Hydrophilic surface: 82.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.