MMsINC Database Search


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MMsINC code: MMs02109616

Type: Neutral
Formula: C₁₃H₁₁ClN₄S₂

SMILES:

Clc1ccccc1CSc1nnc(n1N)-c1sccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2093 kcal/mol

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

Topological Properties
Globularity: 0.0446518	Sterimol/B1: 2.55508	Sterimol/B2: 3.14948	Sterimol/B3: 4.3416
Sterimol/B4: 5.23595	Sterimol/L: 17.719

Surface and Volume Properties
Accessible surface: 533.207	Positive charged surface: 234.532	Negative charged surface: 298.675	Volume: 273.75
Hydrophobic surface: 407.74	Hydrophilic surface: 125.467

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.