MMsINC Database Search


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MMsINC code: MMs00313361

Type: Neutral
Formula: C₂₂H₁₉ClN₄S

SMILES:

Clc1ccc(cc1)CSc1nnc(n1CCc1ccccc1)-c1cccnc1

InChI:

InChI=1/C22H19ClN4S/c23-20-10-8-18(9-11-20)16-28-22-26-25-21(19-7-4-13-24-15-19)27(22)14-12-17-5-2-1-3-6-17/h1-11,13,15H,12,14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9554 kcal/mol

Physical Properties
Molecular Weight: 406.941 g/mol	logS: -7.25961	SlogP: 6.06127	Reactive groups: 0

Topological Properties
Globularity: 0.0415391	Sterimol/B1: 2.43838	Sterimol/B2: 3.31539	Sterimol/B3: 3.94603
Sterimol/B4: 10.8964	Sterimol/L: 18.6259

Surface and Volume Properties
Accessible surface: 669.812	Positive charged surface: 355.231	Negative charged surface: 314.581	Volume: 381.375
Hydrophobic surface: 589.92	Hydrophilic surface: 79.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.