MMsINC Database Search


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MMsINC code: MMs01525563

Type: Neutral
Formula: C₁₃H₁₆ClNO₄S

SMILES:

Clc1ccccc1OCC(=O)N(C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C13H16ClNO4S/c1-15(10-6-7-20(17,18)9-10)13(16)8-19-12-5-3-2-4-11(12)14/h2-5,10H,6-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5408 kcal/mol

Physical Properties
Molecular Weight: 317.793 g/mol	logS: -2.69791	SlogP: 1.3643	Reactive groups: 0

Topological Properties
Globularity: 0.0492826	Sterimol/B1: 2.21523	Sterimol/B2: 3.49169	Sterimol/B3: 3.6771
Sterimol/B4: 6.77935	Sterimol/L: 16.2728

Surface and Volume Properties
Accessible surface: 526.157	Positive charged surface: 271.586	Negative charged surface: 254.571	Volume: 270.875
Hydrophobic surface: 415.574	Hydrophilic surface: 110.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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.