MMsINC Database Search


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MMsINC code: MMs01010326

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1cnc(SCc2ccc(cc2)C)nc1C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C20H18ClN3O2S/c1-13-3-5-14(6-4-13)12-27-20-22-11-17(21)18(24-20)19(25)23-15-7-9-16(26-2)10-8-15/h3-11H,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4731 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -7.06028	SlogP: 5.25802	Reactive groups: 0

Topological Properties
Globularity: 0.0263783	Sterimol/B1: 2.56927	Sterimol/B2: 3.53095	Sterimol/B3: 3.82364
Sterimol/B4: 8.27018	Sterimol/L: 22.4856

Surface and Volume Properties
Accessible surface: 679.122	Positive charged surface: 409.474	Negative charged surface: 269.648	Volume: 363.375
Hydrophobic surface: 570.051	Hydrophilic surface: 109.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.