MMsINC Database Search


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MMsINC code: MMs01526019

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C21H25ClN2O6S/c1-4-24(5-2)31(27,28)16-10-11-18(22)17(12-16)21(26)30-14-20(25)23-13-15-8-6-7-9-19(15)29-3/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9298 kcal/mol

Physical Properties
Molecular Weight: 468.958 g/mol	logS: -5.05973	SlogP: 3.1187	Reactive groups: 0

Topological Properties
Globularity: 0.0537249	Sterimol/B1: 2.74181	Sterimol/B2: 2.89053	Sterimol/B3: 5.68837
Sterimol/B4: 8.53951	Sterimol/L: 20.9043

Surface and Volume Properties
Accessible surface: 752.525	Positive charged surface: 458.097	Negative charged surface: 294.429	Volume: 416.875
Hydrophobic surface: 576.296	Hydrophilic surface: 176.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.