MMsINC Database Search


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MMsINC code: MMs01532455

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₅S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NC2CCS(=O)(=O)C2)cc1

InChI:

InChI=1/C16H21ClN2O5S2/c17-13-3-5-15(6-4-13)26(23,24)19-8-1-2-12(10-19)16(20)18-14-7-9-25(21,22)11-14/h3-6,12,14H,1-2,7-11H2,(H,18,20)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2719 kcal/mol

Physical Properties
Molecular Weight: 420.938 g/mol	logS: -2.97594	SlogP: 1.044	Reactive groups: 0

Topological Properties
Globularity: 0.0638202	Sterimol/B1: 3.34099	Sterimol/B2: 3.60297	Sterimol/B3: 4.41687
Sterimol/B4: 6.78251	Sterimol/L: 18.4309

Surface and Volume Properties
Accessible surface: 624.822	Positive charged surface: 320.398	Negative charged surface: 304.424	Volume: 346.5
Hydrophobic surface: 461.874	Hydrophilic surface: 162.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.