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MMsINC code: MMs01021312

Type: Neutral
Formula: C₂₂H₁₈ClN₃OS

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2cccnc2)cc(cc3)C)cc1

InChI:

InChI=1/C22H18ClN3OS/c1-14-4-9-18-19(11-14)26-20(21(18)28-17-7-5-16(23)6-8-17)22(27)25-13-15-3-2-10-24-12-15/h2-12,26H,13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2742 kcal/mol

Physical Properties
Molecular Weight: 407.925 g/mol	logS: -6.53706	SlogP: 5.87232	Reactive groups: 0

Topological Properties
Globularity: 0.0998496	Sterimol/B1: 2.2586	Sterimol/B2: 4.09267	Sterimol/B3: 4.98182
Sterimol/B4: 11.932	Sterimol/L: 15.779

Surface and Volume Properties
Accessible surface: 683.085	Positive charged surface: 368.61	Negative charged surface: 311.971	Volume: 375.875
Hydrophobic surface: 609.562	Hydrophilic surface: 73.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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.