MMsINC Database Search


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MMsINC code: MMs00830352

Type: Neutral
Formula: C₁₄H₁₄ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2)C)c(cc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7085 kcal/mol

Physical Properties
Molecular Weight: 311.789 g/mol	logS: -4.05345	SlogP: 3.46324	Reactive groups: 0

Topological Properties
Globularity: 0.253502	Sterimol/B1: 2.88699	Sterimol/B2: 3.5487	Sterimol/B3: 5.81307
Sterimol/B4: 6.3353	Sterimol/L: 12.7082

Surface and Volume Properties
Accessible surface: 502.397	Positive charged surface: 240.025	Negative charged surface: 262.372	Volume: 268.25
Hydrophobic surface: 380.459	Hydrophilic surface: 121.938

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.