MMsINC Database Search


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MMsINC code: MMs00830354

Type: Neutral
Formula: C₁₄H₁₄ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2ccccc2)c(C)c(C)c1O

InChI:

InChI=1/C14H14ClNO3S/c1-9-10(2)14(17)12(15)8-13(9)16-20(18,19)11-6-4-3-5-7-11/h3-8,16-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4909 kcal/mol

Physical Properties
Molecular Weight: 311.789 g/mol	logS: -3.74	SlogP: 3.46324	Reactive groups: 0

Topological Properties
Globularity: 0.29842	Sterimol/B1: 2.15402	Sterimol/B2: 3.62632	Sterimol/B3: 5.18127
Sterimol/B4: 7.53897	Sterimol/L: 11.8129

Surface and Volume Properties
Accessible surface: 491.457	Positive charged surface: 229.498	Negative charged surface: 261.959	Volume: 268
Hydrophobic surface: 379.59	Hydrophilic surface: 111.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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.