MMsINC Database Search


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MMsINC code: MMs01517485

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄S₂

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1C

InChI:

InChI=1/C17H19ClN2O4S2/c1-13-4-5-14(12-17(13)18)19-25(21,22)15-6-8-16(9-7-15)26(23,24)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9673 kcal/mol

Physical Properties
Molecular Weight: 414.934 g/mol	logS: -4.40742	SlogP: 3.23372	Reactive groups: 0

Topological Properties
Globularity: 0.099399	Sterimol/B1: 2.14678	Sterimol/B2: 4.23646	Sterimol/B3: 4.82553
Sterimol/B4: 8.33884	Sterimol/L: 16.7165

Surface and Volume Properties
Accessible surface: 617.927	Positive charged surface: 325.341	Negative charged surface: 292.586	Volume: 348.75
Hydrophobic surface: 478.639	Hydrophilic surface: 139.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.