MMsINC Database Search


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MMsINC code: MMs00911178

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2135 kcal/mol

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

Topological Properties
Globularity: 0.0367697	Sterimol/B1: 2.52426	Sterimol/B2: 2.80272	Sterimol/B3: 4.05667
Sterimol/B4: 5.07616	Sterimol/L: 17.2738

Surface and Volume Properties
Accessible surface: 516.643	Positive charged surface: 258.175	Negative charged surface: 258.468	Volume: 253.25
Hydrophobic surface: 386.885	Hydrophilic surface: 129.758

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.