MMsINC Database Search


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MMsINC code: MMs00768442

Type: Neutral
Formula: C₂₀H₁₉ClN₂OS

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(N3CCCCC3)cc1)cccc2

InChI:

InChI=1/C20H19ClN2OS/c21-18-16-6-2-3-7-17(16)25-19(18)20(24)22-14-8-10-15(11-9-14)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.133 kcal/mol

Physical Properties
Molecular Weight: 370.904 g/mol	logS: -6.42407	SlogP: 5.7973	Reactive groups: 0

Topological Properties
Globularity: 0.0186639	Sterimol/B1: 3.04282	Sterimol/B2: 3.45305	Sterimol/B3: 3.97925
Sterimol/B4: 4.49771	Sterimol/L: 20.3058

Surface and Volume Properties
Accessible surface: 613.399	Positive charged surface: 342.407	Negative charged surface: 265.01	Volume: 340.25
Hydrophobic surface: 567.828	Hydrophilic surface: 45.571

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