MMsINC Database Search


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MMsINC code: MMs01317948

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₄S

SMILES:

Clc1ccc(SCCC(OCC(=O)Nc2ccc(N3CCOCC3)cc2)=O)cc1

InChI:

InChI=1/C21H23ClN2O4S/c22-16-1-7-19(8-2-16)29-14-9-21(26)28-15-20(25)23-17-3-5-18(6-4-17)24-10-12-27-13-11-24/h1-8H,9-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.281 kcal/mol

Physical Properties
Molecular Weight: 434.944 g/mol	logS: -5.64598	SlogP: 3.8407	Reactive groups: 1

Topological Properties
Globularity: 0.0120786	Sterimol/B1: 2.9088	Sterimol/B2: 3.50403	Sterimol/B3: 3.51531
Sterimol/B4: 4.766	Sterimol/L: 25.5818

Surface and Volume Properties
Accessible surface: 738.758	Positive charged surface: 449.169	Negative charged surface: 289.589	Volume: 393.5
Hydrophobic surface: 590.712	Hydrophilic surface: 148.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.