MMsINC Database Search


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MMsINC code: MMs02733056

Type: Neutral
Formula: C₁₅H₁₀ClN₇S

SMILES:

Clc1ccc(-n2nnnc2-c2cnc(nc2-c2sccc2)N)cc1

InChI:

InChI=1/C15H10ClN7S/c16-9-3-5-10(6-4-9)23-14(20-21-22-23)11-8-18-15(17)19-13(11)12-2-1-7-24-12/h1-8H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5999 kcal/mol

Physical Properties
Molecular Weight: 355.813 g/mol	logS: -5.71649	SlogP: 3.0834	Reactive groups: 0

Topological Properties
Globularity: 0.120666	Sterimol/B1: 3.20703	Sterimol/B2: 3.49728	Sterimol/B3: 4.0404
Sterimol/B4: 7.69217	Sterimol/L: 15.0113

Surface and Volume Properties
Accessible surface: 543.219	Positive charged surface: 238.34	Negative charged surface: 275.796	Volume: 295.875
Hydrophobic surface: 400.846	Hydrophilic surface: 142.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.