MMsINC Database Search


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MMsINC code: MMs01375746

Type: Neutral
Formula: C₁₅H₁₄ClNO₄S

SMILES:

Clc1ccccc1NS(=O)(=O)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C15H14ClNO4S/c1-2-21-15(18)11-7-9-12(10-8-11)22(19,20)17-14-6-4-3-5-13(14)16/h3-10,17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9092 kcal/mol

Physical Properties
Molecular Weight: 339.799 g/mol	logS: -4.48995	SlogP: 3.3175	Reactive groups: 0

Topological Properties
Globularity: 0.111739	Sterimol/B1: 3.8102	Sterimol/B2: 3.83499	Sterimol/B3: 5.15617
Sterimol/B4: 6.85872	Sterimol/L: 14.1765

Surface and Volume Properties
Accessible surface: 549.106	Positive charged surface: 274.722	Negative charged surface: 274.385	Volume: 289
Hydrophobic surface: 411.918	Hydrophilic surface: 137.188

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.