MMsINC Database Search


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MMsINC code: MMs00261153

Type: Neutral
Formula: C₂₂H₁₉ClN₂OS

SMILES:

Clc1ccc(OCCSc2nc3c(n2Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C22H19ClN2OS/c23-18-10-12-19(13-11-18)26-14-15-27-22-24-20-8-4-5-9-21(20)25(22)16-17-6-2-1-3-7-17/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0179 kcal/mol

Physical Properties
Molecular Weight: 394.926 g/mol	logS: -7.66864	SlogP: 6.1755	Reactive groups: 0

Topological Properties
Globularity: 0.0401729	Sterimol/B1: 2.21759	Sterimol/B2: 2.24318	Sterimol/B3: 5.02172
Sterimol/B4: 10.0052	Sterimol/L: 19.1661

Surface and Volume Properties
Accessible surface: 676.729	Positive charged surface: 354.652	Negative charged surface: 322.077	Volume: 373
Hydrophobic surface: 618.597	Hydrophilic surface: 58.132

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.