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MMsINC code: MMs02156291

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(=S)Nc1ccc(cc1)CC

InChI:

InChI=1/C20H18ClN3O2S/c1-3-13-8-10-14(11-9-13)22-20(27)23-19(25)17-12(2)26-24-18(17)15-6-4-5-7-16(15)21/h4-11H,3H2,1-2H3,(H2,22,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.806 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -7.89671	SlogP: 4.99259	Reactive groups: 0

Topological Properties
Globularity: 0.0620245	Sterimol/B1: 4.13002	Sterimol/B2: 4.2105	Sterimol/B3: 6.25233
Sterimol/B4: 6.29691	Sterimol/L: 17.673

Surface and Volume Properties
Accessible surface: 664.474	Positive charged surface: 334.485	Negative charged surface: 329.989	Volume: 361.875
Hydrophobic surface: 527.485	Hydrophilic surface: 136.989

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.