MMsINC Database Search


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MMsINC code: MMs00748698

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂S

SMILES:

Clc1ccc(SCC(=O)Nc2cc(ccc2)-c2oc3cccnc3n2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4381 kcal/mol

Physical Properties
Molecular Weight: 395.87 g/mol	logS: -8.90415	SlogP: 5.274	Reactive groups: 0

Topological Properties
Globularity: 0.0105384	Sterimol/B1: 2.48561	Sterimol/B2: 2.64522	Sterimol/B3: 3.06237
Sterimol/B4: 9.87796	Sterimol/L: 20.9324

Surface and Volume Properties
Accessible surface: 662.645	Positive charged surface: 337.698	Negative charged surface: 324.947	Volume: 347.25
Hydrophobic surface: 521.862	Hydrophilic surface: 140.783

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

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Ions/Tautomers related molecules: no related molecules available.