MMsINC Database Search


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MMsINC code: MMs01387310

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Cc1ccccc1

InChI:

InChI=1/C24H23ClN2O4S/c25-22-11-10-20(32(29,30)27-12-14-31-15-13-27)17-21(22)24(28)26-23-9-5-4-8-19(23)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.006 kcal/mol

Physical Properties
Molecular Weight: 470.977 g/mol	logS: -6.09713	SlogP: 4.20397	Reactive groups: 0

Topological Properties
Globularity: 0.208491	Sterimol/B1: 2.33553	Sterimol/B2: 2.47165	Sterimol/B3: 7.56019
Sterimol/B4: 8.76428	Sterimol/L: 16.5211

Surface and Volume Properties
Accessible surface: 698.693	Positive charged surface: 399.194	Negative charged surface: 299.5	Volume: 422.125
Hydrophobic surface: 620.657	Hydrophilic surface: 78.036

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.