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MMsINC code: MMs01021311

Type: Neutral
Formula: C₂₂H₁₈ClN₃OS

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2ncccc2)cc(cc3)C)cc1

InChI:

InChI=1/C22H18ClN3OS/c1-14-5-10-18-19(12-14)26-20(21(18)28-17-8-6-15(23)7-9-17)22(27)25-13-16-4-2-3-11-24-16/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)=69.7996 kcal/mol

Physical Properties
Molecular Weight: 407.925 g/mol	logS: -6.68998	SlogP: 5.87232	Reactive groups: 0

Topological Properties
Globularity: 0.104093	Sterimol/B1: 2.25093	Sterimol/B2: 4.17896	Sterimol/B3: 4.94455
Sterimol/B4: 11.9196	Sterimol/L: 15.7915

Surface and Volume Properties
Accessible surface: 684.353	Positive charged surface: 357.893	Negative charged surface: 323.957	Volume: 375.25
Hydrophobic surface: 613.258	Hydrophilic surface: 71.095

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.