MMsINC Database Search


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MMsINC code: MMs00998648

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)Cn1cc(SCC(=O)N2CCOCC2)c2c1cccc2

InChI:

InChI=1/C21H21ClN2O2S/c22-17-7-5-16(6-8-17)13-24-14-20(18-3-1-2-4-19(18)24)27-15-21(25)23-9-11-26-12-10-23/h1-8,14H,9-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2561 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.45044	SlogP: 4.5603	Reactive groups: 0

Topological Properties
Globularity: 0.060686	Sterimol/B1: 2.45467	Sterimol/B2: 4.04302	Sterimol/B3: 4.22681
Sterimol/B4: 10.4387	Sterimol/L: 17.1651

Surface and Volume Properties
Accessible surface: 659.526	Positive charged surface: 379.55	Negative charged surface: 274.133	Volume: 374.125
Hydrophobic surface: 565.574	Hydrophilic surface: 93.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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.