MMsINC Database Search


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MMsINC code: MMs02577911

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H14ClN3O2S/c21-13-3-1-12(2-4-13)15-10-27-20-18(15)19(22-11-23-20)24-14-5-6-16-17(9-14)26-8-7-25-16/h1-6,9-11H,7-8H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.475 kcal/mol

Physical Properties
Molecular Weight: 395.87 g/mol	logS: -7.89452	SlogP: 5.5265	Reactive groups: 0

Topological Properties
Globularity: 0.0663058	Sterimol/B1: 2.43786	Sterimol/B2: 4.37178	Sterimol/B3: 5.49084
Sterimol/B4: 8.12214	Sterimol/L: 15.5708

Surface and Volume Properties
Accessible surface: 600.704	Positive charged surface: 327.698	Negative charged surface: 269.329	Volume: 339.75
Hydrophobic surface: 512.227	Hydrophilic surface: 88.477

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: 0

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Ions/Tautomers related molecules: no related molecules available.