MMsINC Database Search


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MMsINC code: MMs00582028

Type: Neutral
Formula: C₁₃H₁₀Cl₂FNO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(C)c(F)cc2)ccc1Cl

InChI:

InChI=1/C13H10Cl2FNO2S/c1-8-6-10(3-5-13(8)16)20(18,19)17-9-2-4-11(14)12(15)7-9/h2-7,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6412 kcal/mol

Physical Properties
Molecular Weight: 334.198 g/mol	logS: -4.97075	SlogP: 4.24172	Reactive groups: 0

Topological Properties
Globularity: 0.231811	Sterimol/B1: 2.63358	Sterimol/B2: 3.1877	Sterimol/B3: 4.92493
Sterimol/B4: 7.72792	Sterimol/L: 12.3679

Surface and Volume Properties
Accessible surface: 497.077	Positive charged surface: 193.205	Negative charged surface: 303.872	Volume: 262.375
Hydrophobic surface: 413.767	Hydrophilic surface: 83.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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.