MMsINC Database Search


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MMsINC code: MMs00705130

Type: Neutral
Formula: C₂₀H₁₉ClN₂OS

SMILES:

Clc1c2c(sc1C(=O)Nc1ccccc1N1CCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.992 kcal/mol

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

Topological Properties
Globularity: 0.0566047	Sterimol/B1: 3.59652	Sterimol/B2: 3.81056	Sterimol/B3: 5.21502
Sterimol/B4: 6.72731	Sterimol/L: 15.4905

Surface and Volume Properties
Accessible surface: 607.135	Positive charged surface: 337.982	Negative charged surface: 262.909	Volume: 341.625
Hydrophobic surface: 573.307	Hydrophilic surface: 33.828

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.