MMsINC Database Search


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MMsINC code: MMs01318591

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₆S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)N\N=C\c1ccc(O)c(O)c1O

InChI:

InChI=1/C20H16ClN3O6S/c21-15-6-1-2-7-16(15)24-31(29,30)14-5-3-4-12(10-14)20(28)23-22-11-13-8-9-17(25)19(27)18(13)26/h1-11,24-27H,(H,23,28)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.895 kcal/mol

Physical Properties
Molecular Weight: 461.882 g/mol	logS: -4.84843	SlogP: 3.0215	Reactive groups: 0

Topological Properties
Globularity: 0.0598316	Sterimol/B1: 2.66565	Sterimol/B2: 4.22394	Sterimol/B3: 4.69961
Sterimol/B4: 8.75379	Sterimol/L: 18.5108

Surface and Volume Properties
Accessible surface: 684.655	Positive charged surface: 354.808	Negative charged surface: 329.846	Volume: 377.75
Hydrophobic surface: 417.493	Hydrophilic surface: 267.162

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.