MMsINC Database Search


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MMsINC code: MMs00808172

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1ccccc1C(=O)N1CCCC1

InChI:

InChI=1/C20H21ClN2O2S/c21-16-9-7-15(8-10-16)13-26-14-19(24)22-18-6-2-1-5-17(18)20(25)23-11-3-4-12-23/h1-2,5-10H,3-4,11-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.289 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -5.67356	SlogP: 4.7143	Reactive groups: 0

Topological Properties
Globularity: 0.0336869	Sterimol/B1: 2.86514	Sterimol/B2: 3.30039	Sterimol/B3: 4.10423
Sterimol/B4: 8.00712	Sterimol/L: 21.1796

Surface and Volume Properties
Accessible surface: 672.853	Positive charged surface: 392.475	Negative charged surface: 280.379	Volume: 359.25
Hydrophobic surface: 578.463	Hydrophilic surface: 94.39

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.