MMsINC Database Search


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MMsINC code: MMs00895644

Type: Neutral
Formula: C₂₃H₂₀ClN₃S

SMILES:

Clc1cc(ccc1)CSc1nc(NCCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C23H20ClN3S/c24-19-10-6-9-18(15-19)16-28-23-26-21-12-5-4-11-20(21)22(27-23)25-14-13-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9283 kcal/mol

Physical Properties
Molecular Weight: 405.953 g/mol	logS: -8.19684	SlogP: 6.49647	Reactive groups: 0

Topological Properties
Globularity: 0.058838	Sterimol/B1: 2.46627	Sterimol/B2: 3.68045	Sterimol/B3: 4.67979
Sterimol/B4: 11.3641	Sterimol/L: 17.2523

Surface and Volume Properties
Accessible surface: 716.45	Positive charged surface: 370.981	Negative charged surface: 339.514	Volume: 388.25
Hydrophobic surface: 628.518	Hydrophilic surface: 87.932

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.