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MMsINC code: MMs00277542

Type: Neutral
Formula: C₂₂H₁₄ClN₃OS

SMILES:

Clc1cc2c(NC(=O)C(Sc3[nH]c4c(n3)cccc4)=C2c2ccccc2)cc1

InChI:

InChI=1/C22H14ClN3OS/c23-14-10-11-16-15(12-14)19(13-6-2-1-3-7-13)20(21(27)24-16)28-22-25-17-8-4-5-9-18(17)26-22/h1-12H,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6984 kcal/mol

Physical Properties
Molecular Weight: 403.893 g/mol	logS: -8.6297	SlogP: 5.53739	Reactive groups: 0

Topological Properties
Globularity: 0.132193	Sterimol/B1: 2.50917	Sterimol/B2: 3.50134	Sterimol/B3: 4.80588
Sterimol/B4: 9.94789	Sterimol/L: 16.4541

Surface and Volume Properties
Accessible surface: 632.996	Positive charged surface: 316.065	Negative charged surface: 316.931	Volume: 357.75
Hydrophobic surface: 537.346	Hydrophilic surface: 95.65

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.