MMsINC Database Search


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MMsINC code: MMs01450366

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)NCc1occc1)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H17ClN2O6S/c1-28-20(25)13-4-7-15(8-5-13)23-19(24)14-6-9-17(21)18(11-14)30(26,27)22-12-16-3-2-10-29-16/h2-11,22H,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.068 kcal/mol

Physical Properties
Molecular Weight: 448.883 g/mol	logS: -5.82834	SlogP: 3.7168	Reactive groups: 0

Topological Properties
Globularity: 0.0480286	Sterimol/B1: 2.81249	Sterimol/B2: 4.47418	Sterimol/B3: 5.00249
Sterimol/B4: 6.34514	Sterimol/L: 22.8264

Surface and Volume Properties
Accessible surface: 688.838	Positive charged surface: 345.761	Negative charged surface: 343.077	Volume: 373.875
Hydrophobic surface: 516.757	Hydrophilic surface: 172.081

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.