MMsINC Database Search


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MMsINC code: MMs00977644

Type: Neutral
Formula: C₁₂H₁₄ClNO₄S

SMILES:

Clc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1

InChI:

InChI=1/C12H14ClNO4S/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1783 kcal/mol

Physical Properties
Molecular Weight: 303.766 g/mol	logS: -2.8039	SlogP: 1.0221	Reactive groups: 0

Topological Properties
Globularity: 0.0398159	Sterimol/B1: 2.49525	Sterimol/B2: 2.90264	Sterimol/B3: 4.17825
Sterimol/B4: 5.08964	Sterimol/L: 17.1974

Surface and Volume Properties
Accessible surface: 515.092	Positive charged surface: 256.18	Negative charged surface: 258.912	Volume: 251.875
Hydrophobic surface: 385.012	Hydrophilic surface: 130.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.