MMsINC Database Search


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MMsINC code: MMs01277754

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₂O₆S

SMILES:

Clc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C20H16Cl2N2O6S/c21-14-5-8-18(17(22)10-14)24-19(25)12-30-20(26)13-3-6-16(7-4-13)31(27,28)23-11-15-2-1-9-29-15/h1-10,23H,11-12H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5892 kcal/mol

Physical Properties
Molecular Weight: 483.328 g/mol	logS: -6.58907	SlogP: 4.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0419488	Sterimol/B1: 2.42587	Sterimol/B2: 2.93849	Sterimol/B3: 6.40744
Sterimol/B4: 7.74138	Sterimol/L: 21.664

Surface and Volume Properties
Accessible surface: 744.528	Positive charged surface: 315.03	Negative charged surface: 429.497	Volume: 391.25
Hydrophobic surface: 568.122	Hydrophilic surface: 176.406

Pharmacophoric Properties
Hydrogen bond donors: 2	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.