MMsINC Database Search


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MMsINC code: MMs03589796

Type: Neutral
Formula: C₁₄H₁₄ClNO₃S

SMILES:

Clc1c(C)c(O)c(cc1NS(=O)(=O)c1ccccc1)C

InChI:

InChI=1/C14H14ClNO3S/c1-9-8-12(13(15)10(2)14(9)17)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)=54.6367 kcal/mol

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

Topological Properties
Globularity: 0.279558	Sterimol/B1: 2.08967	Sterimol/B2: 4.42336	Sterimol/B3: 4.74559
Sterimol/B4: 7.87819	Sterimol/L: 12.1075

Surface and Volume Properties
Accessible surface: 491.691	Positive charged surface: 242.508	Negative charged surface: 249.183	Volume: 266.5
Hydrophobic surface: 379.38	Hydrophilic surface: 112.311

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.