MMsINC Database Search


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MMsINC code: MMs03437791

Type: Neutral
Formula: C₂₂H₁₇ClN₄S

SMILES:

Clc1ccc(-n2c(nnc2SC\C=C/c2ccccc2)-c2cccnc2)cc1

InChI:

InChI=1/C22H17ClN4S/c23-19-10-12-20(13-11-19)27-21(18-9-4-14-24-16-18)25-26-22(27)28-15-5-8-17-6-2-1-3-7-17/h1-14,16H,15H2/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.233 kcal/mol

Physical Properties
Molecular Weight: 404.925 g/mol	logS: -7.75992	SlogP: 5.7882	Reactive groups: 0

Topological Properties
Globularity: 0.115983	Sterimol/B1: 2.63702	Sterimol/B2: 3.91609	Sterimol/B3: 6.00841
Sterimol/B4: 8.57712	Sterimol/L: 16.5685

Surface and Volume Properties
Accessible surface: 666.338	Positive charged surface: 344.159	Negative charged surface: 322.178	Volume: 374.75
Hydrophobic surface: 579.913	Hydrophilic surface: 86.425

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.