MMsINC Database Search


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MMsINC code: MMs00660163

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1ccc(SCC(=O)Nc2ccccc2N2CCOCC2)cc1

InChI:

InChI=1/C18H19ClN2O2S/c19-14-5-7-15(8-6-14)24-13-18(22)20-16-3-1-2-4-17(16)21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.691 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -5.35589	SlogP: 3.9074	Reactive groups: 0

Topological Properties
Globularity: 0.0504041	Sterimol/B1: 2.56314	Sterimol/B2: 3.28406	Sterimol/B3: 4.06172
Sterimol/B4: 8.51393	Sterimol/L: 16.9142

Surface and Volume Properties
Accessible surface: 619.349	Positive charged surface: 357.554	Negative charged surface: 261.795	Volume: 331
Hydrophobic surface: 527.876	Hydrophilic surface: 91.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.