MMsINC Database Search


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MMsINC code: MMs01239892

Type: Neutral
Formula: C₁₃H₁₁ClN₄S₂

SMILES:

Clc1ccc(cc1)CSc1nnc(n1N)-c1sccc1

InChI:

InChI=1/C13H11ClN4S2/c14-10-5-3-9(4-6-10)8-20-13-17-16-12(18(13)15)11-2-1-7-19-11/h1-7H,8,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9712 kcal/mol

Physical Properties
Molecular Weight: 322.844 g/mol	logS: -6.39685	SlogP: 3.9325	Reactive groups: 0

Topological Properties
Globularity: 0.0427383	Sterimol/B1: 2.98322	Sterimol/B2: 3.63894	Sterimol/B3: 3.66095
Sterimol/B4: 4.60328	Sterimol/L: 18.9048

Surface and Volume Properties
Accessible surface: 538.982	Positive charged surface: 239.978	Negative charged surface: 299.005	Volume: 274.875
Hydrophobic surface: 413.092	Hydrophilic surface: 125.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.