MMsINC Database Search


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MMsINC code: MMs01949546

Type: Neutral
Formula: C₂₀H₁₄ClN₃OS

SMILES:

Clc1cc2[nH]c(SCC(=O)c3ccc(cc3)-c3ccccc3)nc2nc1

InChI:

InChI=1/C20H14ClN3OS/c21-16-10-17-19(22-11-16)24-20(23-17)26-12-18(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4671 kcal/mol

Physical Properties
Molecular Weight: 379.871 g/mol	logS: -8.66656	SlogP: 5.2533	Reactive groups: 0

Topological Properties
Globularity: 0.00141538	Sterimol/B1: 2.37401	Sterimol/B2: 2.37612	Sterimol/B3: 3.43021
Sterimol/B4: 6.65833	Sterimol/L: 21.4058

Surface and Volume Properties
Accessible surface: 633.802	Positive charged surface: 289.806	Negative charged surface: 332.924	Volume: 339.375
Hydrophobic surface: 488.258	Hydrophilic surface: 145.544

Pharmacophoric Properties
Hydrogen bond donors: 2	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.