MMsINC Database Search


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MMsINC code: MMs01949941

Type: Neutral
Formula: C₂₀H₁₅ClN₄O₂S

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2nc1

InChI:

InChI=1/C20H15ClN4O2S/c21-13-10-17-19(22-11-13)25-20(24-17)28-12-18(26)23-14-6-8-16(9-7-14)27-15-4-2-1-3-5-15/h1-11H,12H2,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9473 kcal/mol

Physical Properties
Molecular Weight: 410.885 g/mol	logS: -7.92007	SlogP: 5.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0294773	Sterimol/B1: 2.75771	Sterimol/B2: 2.89927	Sterimol/B3: 4.76684
Sterimol/B4: 4.9881	Sterimol/L: 24.0642

Surface and Volume Properties
Accessible surface: 672.43	Positive charged surface: 358.165	Negative charged surface: 314.265	Volume: 358.5
Hydrophobic surface: 519.091	Hydrophilic surface: 153.339

Pharmacophoric Properties
Hydrogen bond donors: 3	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.