MMsINC Database Search


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MMsINC code: MMs00668128

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃S

SMILES:

Clc1ccccc1CSCC(=O)Nc1ccccc1C(=O)NCc1occc1

InChI:

InChI=1/C21H19ClN2O3S/c22-18-9-3-1-6-15(18)13-28-14-20(25)24-19-10-4-2-8-17(19)21(26)23-12-16-7-5-11-27-16/h1-11H,12-14H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5279 kcal/mol

Physical Properties
Molecular Weight: 414.913 g/mol	logS: -6.74664	SlogP: 5.2677	Reactive groups: 0

Topological Properties
Globularity: 0.0312862	Sterimol/B1: 2.39767	Sterimol/B2: 2.72941	Sterimol/B3: 5.83722
Sterimol/B4: 7.84243	Sterimol/L: 22.1305

Surface and Volume Properties
Accessible surface: 709.142	Positive charged surface: 368.927	Negative charged surface: 340.215	Volume: 377.875
Hydrophobic surface: 593.231	Hydrophilic surface: 115.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.